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

C64H98O14 — CID 157189235

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

(2S,3R,14S)-17-[(2R,3R)-2,6-dihydroxy-6-methyl-3-phenylmethoxyheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-2,6,6,18-tetramethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one (PubChem CID 157189235) has the molecular formula C64H98O14 and a molecular weight of 1091.47 g/mol. Its IUPAC name is (2S,3R,14S)-17-[(2R,3R)-2,6-dihydroxy-6-methyl-3-phenylmethoxyheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-2,6,6,18-tetramethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one.

Molecular Properties

• Compound Name: (2S,3R,14S)-17-[(2R,3R)-2,6-dihydroxy-6-methyl-3-phenylmethoxyheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-2,6,6,18-tetramethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
• PubChem CID: 157189235
• Molecular Formula: C64H98O14
• Molecular Weight: 1091.47 g/mol
• Exact Mass: 1090.70
• IUPAC Name: (2S,3R,14S)-17-[(2R,3R)-2,6-dihydroxy-6-methyl-3-phenylmethoxyheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-2,6,6,18-tetramethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
• SMILES: CC(C)(O)CC[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4C[C@H]5OC(C)(C)O[C@H]5CC4(C)C3CCC12C.CC(C)(O)CC[C@@H](OCc1ccccc1)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4C[C@@H](O)[C@@H](O)CC4(C)C3CCC12C
• InChI: InChI=1S/C34H50O7.C30H48O7/c1-30(2,38)14-13-29(41-20-21-9-7-6-8-10-21)33(5,39)28-12-16-34(40)23-17-25(35)24-18-26(36)27(37)19-31(24,3)22(23)11-15-32(28,34)4;1-25(2,33)11-10-24(32)29(7,34)23-9-13-30(35)18-14-20(31)19-15-21-22(37-26(3,4)36-21)16-27(19,5)17(18)8-12-28(23,30)6/h6-10,17,22,24,26-29,36-40H,11-16,18-20H2,1-5H3;14,17,19,21-24,32-35H,8-13,15-16H2,1-7H3/t22?,24?,26-,27+,28?,29-,31?,32?,33-,34-;17?,19?,21-,22+,23?,24-,27?,28?,29-,30-/m11/s1
• InChIKey: APMOGEHEEQLIHY-KDLOENEOSA-N
• XLogP: 7.73
• TPSA: 243.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1091.47
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (2S,3R,14S)-17-[(2R,3R)-2,6-dihydroxy-6-methyl-3-phenylmethoxyheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-2,6,6,18-tetramethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one (CID 157189235) is (2S,3R,14S)-17-[(2R,3R)-2,6-dihydroxy-6-methyl-3-phenylmethoxyheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-2,6,6,18-tetramethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-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)-17-[(2R,3R)-2,6-dihydroxy-6-methyl-3-phenylmethoxyheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-2,6,6,18-tetramethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one?

The canonical SMILES for (2S,3R,14S)-17-[(2R,3R)-2,6-dihydroxy-6-methyl-3-phenylmethoxyheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-2,6,6,18-tetramethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one is CC(C)(O)CC[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4C[C@H]5OC(C)(C)O[C@H]5CC4(C)C3CCC12C.CC(C)(O)CC[C@@H](OCc1ccccc1)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4C[C@@H](O)[C@@H](O)CC4(C)C3CCC12C.

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

The InChIKey is APMOGEHEEQLIHY-KDLOENEOSA-N. The full InChI is InChI=1S/C34H50O7.C30H48O7/c1-30(2,38)14-13-29(41-20-21-9-7-6-8-10-21)33(5,39)28-12-16-34(40)23-17-25(35)24-18-26(36)27(37)19-31(24,3)22(23)11-15-32(28,34)4;1-25(2,33)11-10-24(32)29(7,34)23-9-13-30(35)18-14-20(31)19-15-21-22(37-26(3,4)36-21)16-27(19,5)17(18)8-12-28(23,30)6/h6-10,17,22,24,26-29,36-40H,11-16,18-20H2,1-5H3;14,17,19,21-24,32-35H,8-13,15-16H2,1-7H3/t22?,24?,26-,27+,28?,29-,31?,32?,33-,34-;17?,19?,21-,22+,23?,24-,27?,28?,29-,30-/m11/s1.

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

(2S,3R,14S)-17-[(2R,3R)-2,6-dihydroxy-6-methyl-3-phenylmethoxyheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-2,6,6,18-tetramethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one has a molecular weight of 1091.47 g/mol, XLogP of 7.73, 13 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,14S)-17-[(2R,3R)-2,6-dihydroxy-6-methyl-3-phenylmethoxyheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-2,6,6,18-tetramethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one is sourced from PubChem (CID 157189235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).