(8R,9R,10R,13S,14S)-17-chloro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol

C19H29ClO3 — CID 90733838

IUPAC(8R,9R,10R,13S,14S)-17-chloro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol
SMILESC[C@]12CCC(O)C=C1CC(O)[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)Cl
InChIInChI=1S/C19H29ClO3/c1-17-6-3-12(21)9-11(17)10-15(22)16-13(17)4-7-18(2)14(16)5-8-19(18,20)23/h9,12-16,21-23H,3-8,10H2,1-2H3/t12?,13-,14+,15?,16-,17+,18+,19?/m1/s1
InChIKeyIUXCXLPKSXLYRC-LWOAGIHKSA-N
MW340.89 g/mol
LogP3.21
Rot. Bonds

About (8R,9R,10R,13S,14S)-17-chloro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol

(8R,9R,10R,13S,14S)-17-chloro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol (PubChem CID 90733838) has the molecular formula C19H29ClO3 and a molecular weight of 340.89 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-17-chloro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-17-chloro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol
PubChem CID90733838
Molecular FormulaC19H29ClO3
Molecular Weight340.89 g/mol
Exact Mass340.18
IUPAC Name(8R,9R,10R,13S,14S)-17-chloro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol
SMILESC[C@]12CCC(O)C=C1CC(O)[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)Cl
InChIInChI=1S/C19H29ClO3/c1-17-6-3-12(21)9-11(17)10-15(22)16-13(17)4-7-18(2)14(16)5-8-19(18,20)23/h9,12-16,21-23H,3-8,10H2,1-2H3/t12?,13-,14+,15?,16-,17+,18+,19?/m1/s1
InChIKeyIUXCXLPKSXLYRC-LWOAGIHKSA-N
XLogP3.21
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.89
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14S)-17-chloro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-17-chloro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol?
The IUPAC name of (8R,9R,10R,13S,14S)-17-chloro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol (CID 90733838) is (8R,9R,10R,13S,14S)-17-chloro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol.
What is the SMILES notation for (8R,9R,10R,13S,14S)-17-chloro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol?
The canonical SMILES for (8R,9R,10R,13S,14S)-17-chloro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol is C[C@]12CCC(O)C=C1CC(O)[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)Cl.
What is the InChIKey of (8R,9R,10R,13S,14S)-17-chloro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol?
The InChIKey is IUXCXLPKSXLYRC-LWOAGIHKSA-N. The full InChI is InChI=1S/C19H29ClO3/c1-17-6-3-12(21)9-11(17)10-15(22)16-13(17)4-7-18(2)14(16)5-8-19(18,20)23/h9,12-16,21-23H,3-8,10H2,1-2H3/t12?,13-,14+,15?,16-,17+,18+,19?/m1/s1.
What are the key properties of (8R,9R,10R,13S,14S)-17-chloro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol?
(8R,9R,10R,13S,14S)-17-chloro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol has a molecular weight of 340.89 g/mol, XLogP of 3.21, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-17-chloro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol is sourced from PubChem (CID 90733838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).