(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one

C35H58O7 — CID 155535799

About (3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one

(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one (PubChem CID 155535799) has the molecular formula C35H58O7 and a molecular weight of 590.84 g/mol. Its IUPAC name is (3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one.

Molecular Properties

• Compound Name: (3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
• PubChem CID: 155535799
• Molecular Formula: C35H58O7
• Molecular Weight: 590.84 g/mol
• Exact Mass: 590.42
• IUPAC Name: (3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
• SMILES: CC(C)=CCC[C@](C)(O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1C(=O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C35H58O7/c1-20(2)10-9-14-35(8,42-30-29(40)28(39)23(37)19-41-30)21-11-16-34(7)27(21)22(36)18-25-32(5)15-13-26(38)31(3,4)24(32)12-17-33(25,34)6/h10,21,23-30,37-40H,9,11-19H2,1-8H3/t21-,23+,24-,25+,26-,27-,28-,29+,30-,32-,33+,34+,35-/m0/s1
• InChIKey: URLIINCYJNWZEA-ACEOIAITSA-N
• XLogP: 5.17
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.84
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one?

The IUPAC name of (3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one (CID 155535799) is (3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one.

What is the SMILES notation for (3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one?

The canonical SMILES for (3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one is CC(C)=CCC[C@](C)(O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1C(=O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C.

What is the InChIKey of (3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one?

The InChIKey is URLIINCYJNWZEA-ACEOIAITSA-N. The full InChI is InChI=1S/C35H58O7/c1-20(2)10-9-14-35(8,42-30-29(40)28(39)23(37)19-41-30)21-11-16-34(7)27(21)22(36)18-25-32(5)15-13-26(38)31(3,4)24(32)12-17-33(25,34)6/h10,21,23-30,37-40H,9,11-19H2,1-8H3/t21-,23+,24-,25+,26-,27-,28-,29+,30-,32-,33+,34+,35-/m0/s1.

What are the key properties of (3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one?

(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one has a molecular weight of 590.84 g/mol, XLogP of 5.17, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one is sourced from PubChem (CID 155535799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).