ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6634020

Chemical ID:

6634020

Name [?]:

17-(1-hydroxyethyl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

SMILES [?]:

CC(C1CCC2C1(CCC3C2CCC4=CC(CCC34C)O)C)O

InChi [?]:

InChI=1/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,15-19,22-23H,4-11H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,20,22,13,12,4,5,17,9,18,8,15,2,14,16,11,3,6,10,19,7,23,21/rA:23cCCCCCCCCCCCCCCCCCCCCOCO/rB:s1;s2;s3;s4;s5;s3s6;s7;s8;s9;s6s10;s11;s12;s13;d14;s15;s16;s17;s10s14s18;s19;s16;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₃₄O₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	8

ZAP Information [?]

Total:	9.51648
Area:	481.163
Solvation:	-2.5126
Coulombic:	-36.3281

Bond Count [?]

All:	26
Single:	25
Double:	1
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	318.493
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	4.14
LogP (Chemaxon):	4.01

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value