(1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;2-methoxyethanol;sulfuric acid

C70H123NO15S — CID 159451888

About (1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;2-methoxyethanol;sulfuric acid

(1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;2-methoxyethanol;sulfuric acid (PubChem CID 159451888) has the molecular formula C70H123NO15S and a molecular weight of 1250.81 g/mol. Its IUPAC name is (1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;2-methoxyethanol;sulfuric acid.

Molecular Properties

• Compound Name: (1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;2-methoxyethanol;sulfuric acid
• PubChem CID: 159451888
• Molecular Formula: C70H123NO15S
• Molecular Weight: 1250.81 g/mol
• Exact Mass: 1249.86
• IUPAC Name: (1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;2-methoxyethanol;sulfuric acid
• SMILES: C.C.C.COCCO.COCCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C[C@@H]1O.COCCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C#N)CC[C@@H]32)C[C@@H]1O.C[C@]12C[C@H]3O[C@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.O=S(=O)(O)O
• InChI: InChI=1S/C23H37NO3.C22H36O4.C19H28O2.C3H8O2.3CH4.H2O4S/c1-22-9-8-19-17(18(22)7-5-16(22)14-24)6-4-15-12-20(25)21(13-23(15,19)2)27-11-10-26-3;1-21-9-8-17-15(16(21)6-7-20(21)24)5-4-14-12-18(23)19(13-22(14,17)2)26-11-10-25-3;1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2;1-5-3-2-4;;;;1-5(2,3)4/h15-21,25H,4-13H2,1-3H3;14-19,23H,4-13H2,1-3H3;11-16H,3-10H2,1-2H3;4H,2-3H2,1H3;3*1H4;(H2,1,2,3,4)/t15-,16+,17-,18-,19-,20-,21-,22+,23-;14-,15-,16-,17-,18-,19-,21-,22-;11-,12-,13-,14-,15-,16+,18-,19-;;;;;/m000...../s1
• InChIKey: MXRDUDQBRBFRRX-PDZDHETBSA-N
• XLogP: 12.63
• TPSA: 251.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1250.81
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;2-methoxyethanol;sulfuric acid?

The IUPAC name of (1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;2-methoxyethanol;sulfuric acid (CID 159451888) is (1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;2-methoxyethanol;sulfuric acid.

What is the SMILES notation for (1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;2-methoxyethanol;sulfuric acid?

The canonical SMILES for (1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;2-methoxyethanol;sulfuric acid is C.C.C.COCCO.COCCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C[C@@H]1O.COCCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C#N)CC[C@@H]32)C[C@@H]1O.C[C@]12C[C@H]3O[C@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.O=S(=O)(O)O.

What is the InChIKey of (1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;2-methoxyethanol;sulfuric acid?

The InChIKey is MXRDUDQBRBFRRX-PDZDHETBSA-N. The full InChI is InChI=1S/C23H37NO3.C22H36O4.C19H28O2.C3H8O2.3CH4.H2O4S/c1-22-9-8-19-17(18(22)7-5-16(22)14-24)6-4-15-12-20(25)21(13-23(15,19)2)27-11-10-26-3;1-21-9-8-17-15(16(21)6-7-20(21)24)5-4-14-12-18(23)19(13-22(14,17)2)26-11-10-25-3;1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2;1-5-3-2-4;;;;1-5(2,3)4/h15-21,25H,4-13H2,1-3H3;14-19,23H,4-13H2,1-3H3;11-16H,3-10H2,1-2H3;4H,2-3H2,1H3;3*1H4;(H2,1,2,3,4)/t15-,16+,17-,18-,19-,20-,21-,22+,23-;14-,15-,16-,17-,18-,19-,21-,22-;11-,12-,13-,14-,15-,16+,18-,19-;;;;;/m000...../s1.

What are the key properties of (1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;2-methoxyethanol;sulfuric acid?

(1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;2-methoxyethanol;sulfuric acid has a molecular weight of 1250.81 g/mol, XLogP of 12.63, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one;(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile;(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-2-(2-methoxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;2-methoxyethanol;sulfuric acid is sourced from PubChem (CID 159451888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).