(3S,9R,13R,14S)-3-[(2R,3R,4S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

C36H60O7 — CID 148790171

About (3S,9R,13R,14S)-3-[(2R,3R,4S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

(3S,9R,13R,14S)-3-[(2R,3R,4S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one (PubChem CID 148790171) has the molecular formula C36H60O7 and a molecular weight of 604.87 g/mol. Its IUPAC name is (3S,9R,13R,14S)-3-[(2R,3R,4S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one.

Molecular Properties

• Compound Name: (3S,9R,13R,14S)-3-[(2R,3R,4S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
• PubChem CID: 148790171
• Molecular Formula: C36H60O7
• Molecular Weight: 604.87 g/mol
• Exact Mass: 604.43
• IUPAC Name: (3S,9R,13R,14S)-3-[(2R,3R,4S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
• SMILES: C[C@H](CCCC(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](O[C@@H]5OC(CO)C[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
• InChI: InChI=1S/C36H60O7/c1-21(10-9-16-32(2,3)41)23-15-17-34(6)27-13-11-24-25(36(27,8)28(39)19-35(23,34)7)12-14-29(33(24,4)5)43-31-30(40)26(38)18-22(20-37)42-31/h11,21-23,25-27,29-31,37-38,40-41H,9-10,12-20H2,1-8H3/t21-,22?,23?,25?,26+,27?,29+,30-,31+,34+,35-,36+/m1/s1
• InChIKey: OLZULPAZZJPWAN-MRBMUWADSA-N
• XLogP: 5.56
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.87
LogP ≤ 5	5.56
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,9R,13R,14S)-3-[(2R,3R,4S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?

The IUPAC name of (3S,9R,13R,14S)-3-[(2R,3R,4S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one (CID 148790171) is (3S,9R,13R,14S)-3-[(2R,3R,4S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one.

What is the SMILES notation for (3S,9R,13R,14S)-3-[(2R,3R,4S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?

The canonical SMILES for (3S,9R,13R,14S)-3-[(2R,3R,4S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one is C[C@H](CCCC(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](O[C@@H]5OC(CO)C[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C.

What is the InChIKey of (3S,9R,13R,14S)-3-[(2R,3R,4S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?

The InChIKey is OLZULPAZZJPWAN-MRBMUWADSA-N. The full InChI is InChI=1S/C36H60O7/c1-21(10-9-16-32(2,3)41)23-15-17-34(6)27-13-11-24-25(36(27,8)28(39)19-35(23,34)7)12-14-29(33(24,4)5)43-31-30(40)26(38)18-22(20-37)42-31/h11,21-23,25-27,29-31,37-38,40-41H,9-10,12-20H2,1-8H3/t21-,22?,23?,25?,26+,27?,29+,30-,31+,34+,35-,36+/m1/s1.

What are the key properties of (3S,9R,13R,14S)-3-[(2R,3R,4S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?

(3S,9R,13R,14S)-3-[(2R,3R,4S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one has a molecular weight of 604.87 g/mol, XLogP of 5.56, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9R,13R,14S)-3-[(2R,3R,4S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 148790171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).