(3S,5R,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(3S,5R,8R,10S,13S)-3-ethynyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(1S,2R,10R,11R,12S,15S,16S)-15-hydroxy-10,16-dimethyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile;(1S,2R,11R,12S,15S,16S)-15-hydroxy-16-methyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile

C80H110N2O10 — CID 164983453

About (3S,5R,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(3S,5R,8R,10S,13S)-3-ethynyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(1S,2R,10R,11R,12S,15S,16S)-15-hydroxy-10,16-dimethyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile;(1S,2R,11R,12S,15S,16S)-15-hydroxy-16-methyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile

(3S,5R,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(3S,5R,8R,10S,13S)-3-ethynyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(1S,2R,10R,11R,12S,15S,16S)-15-hydroxy-10,16-dimethyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile;(1S,2R,11R,12S,15S,16S)-15-hydroxy-16-methyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile (PubChem CID 164983453) has the molecular formula C80H110N2O10 and a molecular weight of 1259.76 g/mol. Its IUPAC name is (3S,5R,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(3S,5R,8R,10S,13S)-3-ethynyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(1S,2R,10R,11R,12S,15S,16S)-15-hydroxy-10,16-dimethyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile;(1S,2R,11R,12S,15S,16S)-15-hydroxy-16-methyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile.

Molecular Properties

• Compound Name: (3S,5R,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(3S,5R,8R,10S,13S)-3-ethynyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(1S,2R,10R,11R,12S,15S,16S)-15-hydroxy-10,16-dimethyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile;(1S,2R,11R,12S,15S,16S)-15-hydroxy-16-methyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile
• PubChem CID: 164983453
• Molecular Formula: C80H110N2O10
• Molecular Weight: 1259.76 g/mol
• Exact Mass: 1258.82
• IUPAC Name: (3S,5R,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(3S,5R,8R,10S,13S)-3-ethynyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(1S,2R,10R,11R,12S,15S,16S)-15-hydroxy-10,16-dimethyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile;(1S,2R,11R,12S,15S,16S)-15-hydroxy-16-methyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile
• SMILES: C#C[C@]1(O)CC[C@@H]2C3CC[C@]4(C)C(=O)C=CC4[C@@H]3CC[C@@H]2C1.C#C[C@]1(O)CC[C@@H]2C3CC[C@]4(C)C(=O)C=CC4[C@@H]3[C@H](C)C[C@@H]2C1.C[C@@H]1CC2OC(=O)CCC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)C#N)[C@@H]21.C[C@]12CC[C@H]3[C@@H](CCC4OC(=O)CCC[C@@H]43)[C@@H]1CC[C@@]2(O)C#N
• InChI: InChI=1S/C21H28O2.C20H29NO3.C20H26O2.C19H27NO3/c1-4-21(23)10-8-15-14(12-21)11-13(2)19-16(15)7-9-20(3)17(19)5-6-18(20)22;1-12-10-16-13(4-3-5-17(22)24-16)14-6-8-19(2)15(18(12)14)7-9-20(19,23)11-21;1-3-20(22)11-9-14-13(12-20)4-5-16-15(14)8-10-19(2)17(16)6-7-18(19)21;1-18-9-7-12-13(15(18)8-10-19(18,22)11-20)5-6-16-14(12)3-2-4-17(21)23-16/h1,5-6,13-17,19,23H,7-12H2,2-3H3;12-16,18,23H,3-10H2,1-2H3;1,6-7,13-17,22H,4-5,8-12H2,2H3;12-16,22H,2-10H2,1H3/t13-,14-,15+,16?,17?,19-,20+,21+;12-,13-,14-,15+,16?,18-,19+,20-;13-,14+,15?,16-,17?,19+,20+;12-,13+,14+,15-,16?,18-,19+/m1110/s1
• InChIKey: FUYDPAPMTVVION-WRRONGQGSA-N
• XLogP: 13.57
• TPSA: 215.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.76
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(3S,5R,8R,10S,13S)-3-ethynyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(1S,2R,10R,11R,12S,15S,16S)-15-hydroxy-10,16-dimethyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile;(1S,2R,11R,12S,15S,16S)-15-hydroxy-16-methyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile?

The IUPAC name of (3S,5R,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(3S,5R,8R,10S,13S)-3-ethynyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(1S,2R,10R,11R,12S,15S,16S)-15-hydroxy-10,16-dimethyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile;(1S,2R,11R,12S,15S,16S)-15-hydroxy-16-methyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile (CID 164983453) is (3S,5R,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(3S,5R,8R,10S,13S)-3-ethynyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(1S,2R,10R,11R,12S,15S,16S)-15-hydroxy-10,16-dimethyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile;(1S,2R,11R,12S,15S,16S)-15-hydroxy-16-methyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile.

What is the SMILES notation for (3S,5R,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(3S,5R,8R,10S,13S)-3-ethynyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(1S,2R,10R,11R,12S,15S,16S)-15-hydroxy-10,16-dimethyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile;(1S,2R,11R,12S,15S,16S)-15-hydroxy-16-methyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile?

The canonical SMILES for (3S,5R,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(3S,5R,8R,10S,13S)-3-ethynyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(1S,2R,10R,11R,12S,15S,16S)-15-hydroxy-10,16-dimethyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile;(1S,2R,11R,12S,15S,16S)-15-hydroxy-16-methyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile is C#C[C@]1(O)CC[C@@H]2C3CC[C@]4(C)C(=O)C=CC4[C@@H]3CC[C@@H]2C1.C#C[C@]1(O)CC[C@@H]2C3CC[C@]4(C)C(=O)C=CC4[C@@H]3[C@H](C)C[C@@H]2C1.C[C@@H]1CC2OC(=O)CCC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)C#N)[C@@H]21.C[C@]12CC[C@H]3[C@@H](CCC4OC(=O)CCC[C@@H]43)[C@@H]1CC[C@@]2(O)C#N.

What is the InChIKey of (3S,5R,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(3S,5R,8R,10S,13S)-3-ethynyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(1S,2R,10R,11R,12S,15S,16S)-15-hydroxy-10,16-dimethyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile;(1S,2R,11R,12S,15S,16S)-15-hydroxy-16-methyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile?

The InChIKey is FUYDPAPMTVVION-WRRONGQGSA-N. The full InChI is InChI=1S/C21H28O2.C20H29NO3.C20H26O2.C19H27NO3/c1-4-21(23)10-8-15-14(12-21)11-13(2)19-16(15)7-9-20(3)17(19)5-6-18(20)22;1-12-10-16-13(4-3-5-17(22)24-16)14-6-8-19(2)15(18(12)14)7-9-20(19,23)11-21;1-3-20(22)11-9-14-13(12-20)4-5-16-15(14)8-10-19(2)17(16)6-7-18(19)21;1-18-9-7-12-13(15(18)8-10-19(18,22)11-20)5-6-16-14(12)3-2-4-17(21)23-16/h1,5-6,13-17,19,23H,7-12H2,2-3H3;12-16,18,23H,3-10H2,1-2H3;1,6-7,13-17,22H,4-5,8-12H2,2H3;12-16,22H,2-10H2,1H3/t13-,14-,15+,16?,17?,19-,20+,21+;12-,13-,14-,15+,16?,18-,19+,20-;13-,14+,15?,16-,17?,19+,20+;12-,13+,14+,15-,16?,18-,19+/m1110/s1.

What are the key properties of (3S,5R,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(3S,5R,8R,10S,13S)-3-ethynyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(1S,2R,10R,11R,12S,15S,16S)-15-hydroxy-10,16-dimethyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile;(1S,2R,11R,12S,15S,16S)-15-hydroxy-16-methyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile?

(3S,5R,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(3S,5R,8R,10S,13S)-3-ethynyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(1S,2R,10R,11R,12S,15S,16S)-15-hydroxy-10,16-dimethyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile;(1S,2R,11R,12S,15S,16S)-15-hydroxy-16-methyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile has a molecular weight of 1259.76 g/mol, XLogP of 13.57, 0 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(3S,5R,8R,10S,13S)-3-ethynyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one;(1S,2R,10R,11R,12S,15S,16S)-15-hydroxy-10,16-dimethyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile;(1S,2R,11R,12S,15S,16S)-15-hydroxy-16-methyl-6-oxo-7-oxatetracyclo[9.7.0.02,8.012,16]octadecane-15-carbonitrile is sourced from PubChem (CID 164983453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).