(2S,3R,14S)-2,3-dihydroxy-14-methoxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one

C61H98O14 — CID 160888598

About (2S,3R,14S)-2,3-dihydroxy-14-methoxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one

(2S,3R,14S)-2,3-dihydroxy-14-methoxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one (PubChem CID 160888598) has the molecular formula C61H98O14 and a molecular weight of 1055.44 g/mol. Its IUPAC name is (2S,3R,14S)-2,3-dihydroxy-14-methoxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one.

Molecular Properties

• Compound Name: (2S,3R,14S)-2,3-dihydroxy-14-methoxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
• PubChem CID: 160888598
• Molecular Formula: C61H98O14
• Molecular Weight: 1055.44 g/mol
• Exact Mass: 1054.70
• IUPAC Name: (2S,3R,14S)-2,3-dihydroxy-14-methoxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
• SMILES: CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)C1CC[C@@]2(O)C3=CC(=O)C4C[C@H]5OC(C)(C)O[C@H]5CC4(C)C3CCC12C.CO[C@@]12CCC([C@@](C)(O)[C@H](O)CCC(C)(C)O)C1(C)CCC1C2=CC(=O)C2C[C@@H](O)[C@@H](O)CC21C
• InChI: InChI=1S/C33H52O7.C28H46O7/c1-27(2,35)13-12-26-32(9,40-29(5,6)39-26)25-11-15-33(36)20-16-22(34)21-17-23-24(38-28(3,4)37-23)18-30(21,7)19(20)10-14-31(25,33)8;1-24(2,33)10-9-23(32)27(5,34)22-8-12-28(35-6)17-13-19(29)18-14-20(30)21(31)15-25(18,3)16(17)7-11-26(22,28)4/h16,19,21,23-26,35-36H,10-15,17-18H2,1-9H3;13,16,18,20-23,30-34H,7-12,14-15H2,1-6H3/t19?,21?,23-,24+,25?,26-,30?,31?,32-,33-;16?,18?,20-,21+,22?,23-,25?,26?,27-,28-/m11/s1
• InChIKey: SNYRWFVVBLTXDR-XLNFHQJYSA-N
• XLogP: 7.96
• TPSA: 221.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1055.44
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,3R,14S)-2,3-dihydroxy-14-methoxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one?

The IUPAC name of (2S,3R,14S)-2,3-dihydroxy-14-methoxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one (CID 160888598) is (2S,3R,14S)-2,3-dihydroxy-14-methoxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one.

What is the SMILES notation for (2S,3R,14S)-2,3-dihydroxy-14-methoxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one?

The canonical SMILES for (2S,3R,14S)-2,3-dihydroxy-14-methoxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one is CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)C1CC[C@@]2(O)C3=CC(=O)C4C[C@H]5OC(C)(C)O[C@H]5CC4(C)C3CCC12C.CO[C@@]12CCC([C@@](C)(O)[C@H](O)CCC(C)(C)O)C1(C)CCC1C2=CC(=O)C2C[C@@H](O)[C@@H](O)CC21C.

What is the InChIKey of (2S,3R,14S)-2,3-dihydroxy-14-methoxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one?

The InChIKey is SNYRWFVVBLTXDR-XLNFHQJYSA-N. The full InChI is InChI=1S/C33H52O7.C28H46O7/c1-27(2,35)13-12-26-32(9,40-29(5,6)39-26)25-11-15-33(36)20-16-22(34)21-17-23-24(38-28(3,4)37-23)18-30(21,7)19(20)10-14-31(25,33)8;1-24(2,33)10-9-23(32)27(5,34)22-8-12-28(35-6)17-13-19(29)18-14-20(30)21(31)15-25(18,3)16(17)7-11-26(22,28)4/h16,19,21,23-26,35-36H,10-15,17-18H2,1-9H3;13,16,18,20-23,30-34H,7-12,14-15H2,1-6H3/t19?,21?,23-,24+,25?,26-,30?,31?,32-,33-;16?,18?,20-,21+,22?,23-,25?,26?,27-,28-/m11/s1.

What are the key properties of (2S,3R,14S)-2,3-dihydroxy-14-methoxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one?

(2S,3R,14S)-2,3-dihydroxy-14-methoxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one has a molecular weight of 1055.44 g/mol, XLogP of 7.96, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,14S)-2,3-dihydroxy-14-methoxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one is sourced from PubChem (CID 160888598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).