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

C43H62O7 — CID 159142317

IUPAC(3S,10R,13S,15R,16S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol;(3R,10R,13S,15R,16S,17R)-17-ethynyl-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,17-triol
SMILESC#C[C@]1(O)[C@@H](C)C(O)C2C3CC=C4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.C#C[C@]1(O)[C@@H](O)C(O)C2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C22H32O3.C21H30O4/c1-5-22(25)13(2)19(24)18-16-7-6-14-12-15(23)8-10-20(14,3)17(16)9-11-21(18,22)4;1-4-21(25)18(24)17(23)16-14-6-5-12-11-13(22)7-9-19(12,2)15(14)8-10-20(16,21)3/h1,6,13,15-19,23-25H,7-12H2,2-4H3;1,5,13-18,22-25H,6-11H2,2-3H3/t13-,15+,16?,17?,18?,19?,20-,21-,22-;13-,14?,15?,16?,17?,18-,19-,20-,21-/m00/s1
InChIKeyKIFXLRIPLOHWNC-IFTAJLJPSA-N
MW690.96 g/mol
LogP4.51
Rot. Bonds

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

(3S,10R,13S,15R,16S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol;(3R,10R,13S,15R,16S,17R)-17-ethynyl-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,17-triol (PubChem CID 159142317) has the molecular formula C43H62O7 and a molecular weight of 690.96 g/mol. Its IUPAC name is (3S,10R,13S,15R,16S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol;(3R,10R,13S,15R,16S,17R)-17-ethynyl-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,17-triol.

Molecular Properties

Compound Name(3S,10R,13S,15R,16S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol;(3R,10R,13S,15R,16S,17R)-17-ethynyl-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,17-triol
PubChem CID159142317
Molecular FormulaC43H62O7
Molecular Weight690.96 g/mol
Exact Mass690.45
IUPAC Name(3S,10R,13S,15R,16S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol;(3R,10R,13S,15R,16S,17R)-17-ethynyl-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,17-triol
SMILESC#C[C@]1(O)[C@@H](C)C(O)C2C3CC=C4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.C#C[C@]1(O)[C@@H](O)C(O)C2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C22H32O3.C21H30O4/c1-5-22(25)13(2)19(24)18-16-7-6-14-12-15(23)8-10-20(14,3)17(16)9-11-21(18,22)4;1-4-21(25)18(24)17(23)16-14-6-5-12-11-13(22)7-9-19(12,2)15(14)8-10-20(16,21)3/h1,6,13,15-19,23-25H,7-12H2,2-4H3;1,5,13-18,22-25H,6-11H2,2-3H3/t13-,15+,16?,17?,18?,19?,20-,21-,22-;13-,14?,15?,16?,17?,18-,19-,20-,21-/m00/s1
InChIKeyKIFXLRIPLOHWNC-IFTAJLJPSA-N
XLogP4.51
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.96
LogP ≤ 54.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(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,10R,13S,17S)-17-buta-1,3-diynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 134972189
(3S,8S,9S,10R,13R,14S,16R)-16-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,16-diol
CID 99566303
(8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 91425385
1-[(3S,8R,9R,10R,13S,14S,15R,17R)-3,15,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 162958369
(8R,9R,10R,13S,14S)-10,13-dimethyl-17-(trifluoromethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 69043721
(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,13R,14R,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867714
(3R,8S,9S,10R,13S,14R,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 11914255
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,15,17-triol
CID 21121805
(17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 131965784
(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 7725229

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S,15R,16S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol;(3R,10R,13S,15R,16S,17R)-17-ethynyl-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,17-triol?
The IUPAC name of (3S,10R,13S,15R,16S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol;(3R,10R,13S,15R,16S,17R)-17-ethynyl-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,17-triol (CID 159142317) is (3S,10R,13S,15R,16S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol;(3R,10R,13S,15R,16S,17R)-17-ethynyl-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,17-triol.
What is the SMILES notation for (3S,10R,13S,15R,16S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol;(3R,10R,13S,15R,16S,17R)-17-ethynyl-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,17-triol?
The canonical SMILES for (3S,10R,13S,15R,16S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol;(3R,10R,13S,15R,16S,17R)-17-ethynyl-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,17-triol is C#C[C@]1(O)[C@@H](C)C(O)C2C3CC=C4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.C#C[C@]1(O)[C@@H](O)C(O)C2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (3S,10R,13S,15R,16S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol;(3R,10R,13S,15R,16S,17R)-17-ethynyl-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,17-triol?
The InChIKey is KIFXLRIPLOHWNC-IFTAJLJPSA-N. The full InChI is InChI=1S/C22H32O3.C21H30O4/c1-5-22(25)13(2)19(24)18-16-7-6-14-12-15(23)8-10-20(14,3)17(16)9-11-21(18,22)4;1-4-21(25)18(24)17(23)16-14-6-5-12-11-13(22)7-9-19(12,2)15(14)8-10-20(16,21)3/h1,6,13,15-19,23-25H,7-12H2,2-4H3;1,5,13-18,22-25H,6-11H2,2-3H3/t13-,15+,16?,17?,18?,19?,20-,21-,22-;13-,14?,15?,16?,17?,18-,19-,20-,21-/m00/s1.
What are the key properties of (3S,10R,13S,15R,16S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol;(3R,10R,13S,15R,16S,17R)-17-ethynyl-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,17-triol?
(3S,10R,13S,15R,16S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol;(3R,10R,13S,15R,16S,17R)-17-ethynyl-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,17-triol has a molecular weight of 690.96 g/mol, XLogP of 4.51, 0 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13S,15R,16S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol;(3R,10R,13S,15R,16S,17R)-17-ethynyl-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,15,17-triol is sourced from PubChem (CID 159142317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).