(8R,9S,13S,14S,17S)-2,4-bis(2-chloroethynyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C22H22Cl2O2 — CID 101236893

IUPAC(8R,9S,13S,14S,17S)-2,4-bis(2-chloroethynyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4cc(C#CCl)c(O)c(C#CCl)c4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C22H22Cl2O2/c1-22-9-6-15-16(19(22)4-5-20(22)25)3-2-14-17(8-11-24)21(26)13(7-10-23)12-18(14)15/h12,15-16,19-20,25-26H,2-6,9H2,1H3/t15-,16+,19-,20-,22-/m0/s1
InChIKeyVPBAISHGJCPWTE-OMDNBMQFSA-N
MW389.32 g/mol
LogP4.70
Rot. Bonds

About (8R,9S,13S,14S,17S)-2,4-bis(2-chloroethynyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,17S)-2,4-bis(2-chloroethynyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 101236893) has the molecular formula C22H22Cl2O2 and a molecular weight of 389.32 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-2,4-bis(2-chloroethynyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-2,4-bis(2-chloroethynyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID101236893
Molecular FormulaC22H22Cl2O2
Molecular Weight389.32 g/mol
Exact Mass388.10
IUPAC Name(8R,9S,13S,14S,17S)-2,4-bis(2-chloroethynyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4cc(C#CCl)c(O)c(C#CCl)c4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C22H22Cl2O2/c1-22-9-6-15-16(19(22)4-5-20(22)25)3-2-14-17(8-11-24)21(26)13(7-10-23)12-18(14)15/h12,15-16,19-20,25-26H,2-6,9H2,1H3/t15-,16+,19-,20-,22-/m0/s1
InChIKeyVPBAISHGJCPWTE-OMDNBMQFSA-N
XLogP4.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8R,9S,13S,14S,17S)-2,4-bis(2-chloroethynyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(8S,9S,13S,14R,17S)-2,4-dibromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124541701
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol
CID 1743
(8R,9S,13S,14S,17S)-2-amino-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-4-sulfonic acid
CID 141107756
(8R,9R,13S,14S,17S)-4-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 92534226
(8R,9S,13S,14S,17R)-2-ethynyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 90823717
(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol
CID 11761880
(13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 145492736
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
(8R,9S,13S,14R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 162333996

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-2,4-bis(2-chloroethynyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,13S,14S,17S)-2,4-bis(2-chloroethynyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 101236893) is (8R,9S,13S,14S,17S)-2,4-bis(2-chloroethynyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,13S,14S,17S)-2,4-bis(2-chloroethynyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,13S,14S,17S)-2,4-bis(2-chloroethynyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3c4cc(C#CCl)c(O)c(C#CCl)c4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8R,9S,13S,14S,17S)-2,4-bis(2-chloroethynyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is VPBAISHGJCPWTE-OMDNBMQFSA-N. The full InChI is InChI=1S/C22H22Cl2O2/c1-22-9-6-15-16(19(22)4-5-20(22)25)3-2-14-17(8-11-24)21(26)13(7-10-23)12-18(14)15/h12,15-16,19-20,25-26H,2-6,9H2,1H3/t15-,16+,19-,20-,22-/m0/s1.
What are the key properties of (8R,9S,13S,14S,17S)-2,4-bis(2-chloroethynyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,17S)-2,4-bis(2-chloroethynyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 389.32 g/mol, XLogP of 4.70, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-2,4-bis(2-chloroethynyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 101236893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).