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Chemical ID: 3967567

CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)c5ccco5)C)O)Cl)C

Chemical ID:

3967567

Name [?]:

[9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate

SMILES [?]:

CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)c5ccco5)C)O)Cl)C

InChi [?]:

InChI=1/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,35,32,29,28,7,6,12,13,30,3,9,17,22,2,8,10,5,4,27,16,20,25,14,18,15,19,23,34,11,33,21,26,31,24/rA:35cCCCCCCCCCCOCCCCCCCCCOCClOCOCCCCOCOClC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;s10;d12;s8s13;s5s14;s15;s16;s4s17;s2s18;s19;d20;s20;s22;s19;s24;d25;s25;d27;s28;d29;s27s30;s18;s16;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₀Cl₂O₆
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	8

ZAP Information [?]

Total:	10.7518
Area:	655.061
Solvation:	-5.62475
Coulombic:	-64.8057

Bond Count [?]

All:	39
Single:	32
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	521.429
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.28
LogP (Chemaxon):	4.65

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value