(8R,9R,10R,13S,14S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,17-tetrol

C21H29ClO4 — CID 69250536

IUPAC(8R,9R,10R,13S,14S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,17-tetrol
SMILESC[C@]12CC(O)C(O)CC1=CC(O)[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)C#CCl
InChIInChI=1S/C21H29ClO4/c1-19-11-17(25)15(23)9-12(19)10-16(24)18-13(19)3-5-20(2)14(18)4-6-21(20,26)7-8-22/h10,13-18,23-26H,3-6,9,11H2,1-2H3/t13-,14+,15?,16?,17?,18-,19+,20+,21?/m1/s1
InChIKeyCWGIIUQPNLKTQC-ZWTOCDHOSA-N
MW380.91 g/mol
LogP2.18
Rot. Bonds

About (8R,9R,10R,13S,14S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,17-tetrol

(8R,9R,10R,13S,14S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,17-tetrol (PubChem CID 69250536) has the molecular formula C21H29ClO4 and a molecular weight of 380.91 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,17-tetrol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,17-tetrol
PubChem CID69250536
Molecular FormulaC21H29ClO4
Molecular Weight380.91 g/mol
Exact Mass380.18
IUPAC Name(8R,9R,10R,13S,14S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,17-tetrol
SMILESC[C@]12CC(O)C(O)CC1=CC(O)[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)C#CCl
InChIInChI=1S/C21H29ClO4/c1-19-11-17(25)15(23)9-12(19)10-16(24)18-13(19)3-5-20(2)14(18)4-6-21(20,26)7-8-22/h10,13-18,23-26H,3-6,9,11H2,1-2H3/t13-,14+,15?,16?,17?,18-,19+,20+,21?/m1/s1
InChIKeyCWGIIUQPNLKTQC-ZWTOCDHOSA-N
XLogP2.18
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.91
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,17-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,17-tetrol?
The IUPAC name of (8R,9R,10R,13S,14S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,17-tetrol (CID 69250536) is (8R,9R,10R,13S,14S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,17-tetrol.
What is the SMILES notation for (8R,9R,10R,13S,14S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,17-tetrol?
The canonical SMILES for (8R,9R,10R,13S,14S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,17-tetrol is C[C@]12CC(O)C(O)CC1=CC(O)[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)C#CCl.
What is the InChIKey of (8R,9R,10R,13S,14S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,17-tetrol?
The InChIKey is CWGIIUQPNLKTQC-ZWTOCDHOSA-N. The full InChI is InChI=1S/C21H29ClO4/c1-19-11-17(25)15(23)9-12(19)10-16(24)18-13(19)3-5-20(2)14(18)4-6-21(20,26)7-8-22/h10,13-18,23-26H,3-6,9,11H2,1-2H3/t13-,14+,15?,16?,17?,18-,19+,20+,21?/m1/s1.
What are the key properties of (8R,9R,10R,13S,14S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,17-tetrol?
(8R,9R,10R,13S,14S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,17-tetrol has a molecular weight of 380.91 g/mol, XLogP of 2.18, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,17-tetrol is sourced from PubChem (CID 69250536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).