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

C21H30O4 — CID 58595787

IUPAC(3S,7R,8S,9S,10R,11R,13S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,11,17-tetrol
SMILESC#CC1(O)CCC2[C@H]3[C@H]([C@H](O)C[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C[C@@H]3O
InChIInChI=1S/C21H30O4/c1-4-21(25)8-6-14-17-15(23)10-12-9-13(22)5-7-19(12,2)18(17)16(24)11-20(14,21)3/h1,10,13-18,22-25H,5-9,11H2,2-3H3/t13-,14?,15-,16+,17+,18-,19-,20-,21?/m0/s1
InChIKeyKQFMYJMAZQVTBC-ZHXKHWJMSA-N
MW346.47 g/mol
LogP1.62
Rot. Bonds

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

(3S,7R,8S,9S,10R,11R,13S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,11,17-tetrol (PubChem CID 58595787) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (3S,7R,8S,9S,10R,11R,13S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,11,17-tetrol.

Molecular Properties

Compound Name(3S,7R,8S,9S,10R,11R,13S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,11,17-tetrol
PubChem CID58595787
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(3S,7R,8S,9S,10R,11R,13S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,11,17-tetrol
SMILESC#CC1(O)CCC2[C@H]3[C@H]([C@H](O)C[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C[C@@H]3O
InChIInChI=1S/C21H30O4/c1-4-21(25)8-6-14-17-15(23)10-12-9-13(22)5-7-19(12,2)18(17)16(24)11-20(14,21)3/h1,10,13-18,22-25H,5-9,11H2,2-3H3/t13-,14?,15-,16+,17+,18-,19-,20-,21?/m0/s1
InChIKeyKQFMYJMAZQVTBC-ZHXKHWJMSA-N
XLogP1.62
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.62
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 (3S,7R,8S,9S,10R,11R,13S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,11,17-tetrol with MolForge

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Related Compounds

(3S,7R,8S,9S,10R,11R,13S,14S)-3,7,11-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23599708
(3S,8R,9S,10S,13R,14R,17S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867745
(3S,8S,9S,10R,11R,13S,14S,17R)-17-ethynyl-13-(hydroxymethyl)-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11,17-triol
CID 87752878
(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one
CID 87650456
(3R,4R,7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol
CID 87751568
(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
(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
(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,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,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
(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
(3S,7R,8S,9S,10S,13S,14S,17R)-17-ethynyl-7,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,10,17-triol
CID 42634301

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8S,9S,10R,11R,13S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,11,17-tetrol?
The IUPAC name of (3S,7R,8S,9S,10R,11R,13S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,11,17-tetrol (CID 58595787) is (3S,7R,8S,9S,10R,11R,13S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,11,17-tetrol.
What is the SMILES notation for (3S,7R,8S,9S,10R,11R,13S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,11,17-tetrol?
The canonical SMILES for (3S,7R,8S,9S,10R,11R,13S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,11,17-tetrol is C#CC1(O)CCC2[C@H]3[C@H]([C@H](O)C[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C[C@@H]3O.
What is the InChIKey of (3S,7R,8S,9S,10R,11R,13S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,11,17-tetrol?
The InChIKey is KQFMYJMAZQVTBC-ZHXKHWJMSA-N. The full InChI is InChI=1S/C21H30O4/c1-4-21(25)8-6-14-17-15(23)10-12-9-13(22)5-7-19(12,2)18(17)16(24)11-20(14,21)3/h1,10,13-18,22-25H,5-9,11H2,2-3H3/t13-,14?,15-,16+,17+,18-,19-,20-,21?/m0/s1.
What are the key properties of (3S,7R,8S,9S,10R,11R,13S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,11,17-tetrol?
(3S,7R,8S,9S,10R,11R,13S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,11,17-tetrol has a molecular weight of 346.47 g/mol, XLogP of 1.62, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8S,9S,10R,11R,13S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,11,17-tetrol is sourced from PubChem (CID 58595787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).