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

C21H29ClO5 — CID 69248063

IUPAC(2S,3S,7R,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,16,17-pentol
SMILESC[C@]12C[C@H](O)[C@@H](O)CC1=C[C@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@]2(O)C#CCl
InChIInChI=1S/C21H29ClO5/c1-19-10-16(25)14(23)7-11(19)8-15(24)18-12(19)3-4-20(2)13(18)9-17(26)21(20,27)5-6-22/h8,12-18,23-27H,3-4,7,9-10H2,1-2H3/t12-,13-,14-,15-,16-,17+,18+,19-,20-,21-/m0/s1
InChIKeyRLXJXJNVSGPRNL-ISKWUEMLSA-N
MW396.91 g/mol
LogP1.15
Rot. Bonds

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

(2S,3S,7R,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,16,17-pentol (PubChem CID 69248063) has the molecular formula C21H29ClO5 and a molecular weight of 396.91 g/mol. Its IUPAC name is (2S,3S,7R,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,16,17-pentol.

Molecular Properties

Compound Name(2S,3S,7R,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,16,17-pentol
PubChem CID69248063
Molecular FormulaC21H29ClO5
Molecular Weight396.91 g/mol
Exact Mass396.17
IUPAC Name(2S,3S,7R,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,16,17-pentol
SMILESC[C@]12C[C@H](O)[C@@H](O)CC1=C[C@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@]2(O)C#CCl
InChIInChI=1S/C21H29ClO5/c1-19-10-16(25)14(23)7-11(19)8-15(24)18-12(19)3-4-20(2)13(18)9-17(26)21(20,27)5-6-22/h8,12-18,23-27H,3-4,7,9-10H2,1-2H3/t12-,13-,14-,15-,16-,17+,18+,19-,20-,21-/m0/s1
InChIKeyRLXJXJNVSGPRNL-ISKWUEMLSA-N
XLogP1.15
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.91
LogP ≤ 51.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(2S,3S,7R,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,7,17-tetrol
CID 69250218
(2R,3R,7R,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,7,17-tetrol
CID 69250055
(3S,4S,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 69250370
[(2S,3R,7R,8R,9S,10R,13S,14S,17R)-17-acetyloxy-17-ethynyl-2,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 87752409
(3S,7R,10R,13S,16R,17S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol
CID 59742836
(3R,7S,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11544015
(3R,7R,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 12011802
(3S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 25108320
(3R,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 125462948
(3S,7R,10R)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 71216162
2-[(8R,9R,10R,13S,14S)-2,7,16,17-tetrahydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl acetate
CID 91485067

Frequently Asked Questions

What is the IUPAC name of (2S,3S,7R,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,16,17-pentol?
The IUPAC name of (2S,3S,7R,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,16,17-pentol (CID 69248063) is (2S,3S,7R,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,16,17-pentol.
What is the SMILES notation for (2S,3S,7R,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,16,17-pentol?
The canonical SMILES for (2S,3S,7R,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,16,17-pentol is C[C@]12C[C@H](O)[C@@H](O)CC1=C[C@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@]2(O)C#CCl.
What is the InChIKey of (2S,3S,7R,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,16,17-pentol?
The InChIKey is RLXJXJNVSGPRNL-ISKWUEMLSA-N. The full InChI is InChI=1S/C21H29ClO5/c1-19-10-16(25)14(23)7-11(19)8-15(24)18-12(19)3-4-20(2)13(18)9-17(26)21(20,27)5-6-22/h8,12-18,23-27H,3-4,7,9-10H2,1-2H3/t12-,13-,14-,15-,16-,17+,18+,19-,20-,21-/m0/s1.
What are the key properties of (2S,3S,7R,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,16,17-pentol?
(2S,3S,7R,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,16,17-pentol has a molecular weight of 396.91 g/mol, XLogP of 1.15, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,7R,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,16,17-pentol is sourced from PubChem (CID 69248063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).