[(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R,6R)-6-(1,2-dihydroxypropan-2-yl)-5-hydroxyoxan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate

C35H58O7 — CID 23658648

About [(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R,6R)-6-(1,2-dihydroxypropan-2-yl)-5-hydroxyoxan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate

[(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R,6R)-6-(1,2-dihydroxypropan-2-yl)-5-hydroxyoxan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate (PubChem CID 23658648) has the molecular formula C35H58O7 and a molecular weight of 590.84 g/mol. Its IUPAC name is [(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R,6R)-6-(1,2-dihydroxypropan-2-yl)-5-hydroxyoxan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R,6R)-6-(1,2-dihydroxypropan-2-yl)-5-hydroxyoxan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate
• PubChem CID: 23658648
• Molecular Formula: C35H58O7
• Molecular Weight: 590.84 g/mol
• Exact Mass: 590.42
• IUPAC Name: [(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R,6R)-6-(1,2-dihydroxypropan-2-yl)-5-hydroxyoxan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate
• SMILES: CC(C)CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=CC[C@H]4[C@H]4CO[C@@H](C(C)(O)CO)[C@H](O)C4)[C@]3(C)[C@H](O)C[C@H]2C1(C)C
• InChI: InChI=1S/C35H58O7/c1-20(2)15-29(39)42-28-12-14-33(6)25-11-13-32(5)22(21-16-23(37)30(41-18-21)34(7,40)19-36)9-10-24(32)35(25,8)27(38)17-26(33)31(28,3)4/h10,20-23,25-28,30,36-38,40H,9,11-19H2,1-8H3/t21-,22+,23-,25-,26+,27-,28-,30-,32+,33-,34?,35+/m1/s1
• InChIKey: FFRICCBARMAYIH-NJESKMAPSA-N
• XLogP: 5.03
• 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	5.03
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 [(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R,6R)-6-(1,2-dihydroxypropan-2-yl)-5-hydroxyoxan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate?

The IUPAC name of [(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R,6R)-6-(1,2-dihydroxypropan-2-yl)-5-hydroxyoxan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate (CID 23658648) is [(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R,6R)-6-(1,2-dihydroxypropan-2-yl)-5-hydroxyoxan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate.

What is the SMILES notation for [(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R,6R)-6-(1,2-dihydroxypropan-2-yl)-5-hydroxyoxan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate?

The canonical SMILES for [(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R,6R)-6-(1,2-dihydroxypropan-2-yl)-5-hydroxyoxan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate is CC(C)CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=CC[C@H]4[C@H]4CO[C@@H](C(C)(O)CO)[C@H](O)C4)[C@]3(C)[C@H](O)C[C@H]2C1(C)C.

What is the InChIKey of [(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R,6R)-6-(1,2-dihydroxypropan-2-yl)-5-hydroxyoxan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate?

The InChIKey is FFRICCBARMAYIH-NJESKMAPSA-N. The full InChI is InChI=1S/C35H58O7/c1-20(2)15-29(39)42-28-12-14-33(6)25-11-13-32(5)22(21-16-23(37)30(41-18-21)34(7,40)19-36)9-10-24(32)35(25,8)27(38)17-26(33)31(28,3)4/h10,20-23,25-28,30,36-38,40H,9,11-19H2,1-8H3/t21-,22+,23-,25-,26+,27-,28-,30-,32+,33-,34?,35+/m1/s1.

What are the key properties of [(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R,6R)-6-(1,2-dihydroxypropan-2-yl)-5-hydroxyoxan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate?

[(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R,6R)-6-(1,2-dihydroxypropan-2-yl)-5-hydroxyoxan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate has a molecular weight of 590.84 g/mol, XLogP of 5.03, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R,6R)-6-(1,2-dihydroxypropan-2-yl)-5-hydroxyoxan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate is sourced from PubChem (CID 23658648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).