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

C34H56O7 — CID 52918238

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

[(3R,5R,7R,8R,10S,13S,17S)-7-hydroxy-17-[(2S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 52918238) has the molecular formula C34H56O7 and a molecular weight of 576.82 g/mol. Its IUPAC name is [(3R,5R,7R,8R,10S,13S,17S)-7-hydroxy-17-[(2S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,5R,7R,8R,10S,13S,17S)-7-hydroxy-17-[(2S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 52918238
• Molecular Formula: C34H56O7
• Molecular Weight: 576.82 g/mol
• Exact Mass: 576.40
• IUPAC Name: [(3R,5R,7R,8R,10S,13S,17S)-7-hydroxy-17-[(2S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CO[C@H]1O[C@@H]([C@H](O)C(C)(C)OC)CC1[C@@H]1CC=C2[C@@]3(C)C(CC[C@]21C)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]1C[C@H]3O
• InChI: InChI=1S/C34H56O7/c1-19(35)40-27-14-16-33(7)24-13-15-32(6)21(20-17-22(41-29(20)38-9)28(37)31(4,5)39-10)11-12-23(32)34(24,8)26(36)18-25(33)30(27,2)3/h12,20-22,24-29,36-37H,11,13-18H2,1-10H3/t20?,21-,22+,24?,25-,26+,27+,28-,29-,32-,33+,34-/m0/s1
• InChIKey: SABPQJQTNUXWFJ-OXDIRKSRSA-N
• XLogP: 5.66
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.82
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
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,10S,13S,17S)-7-hydroxy-17-[(2S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(3R,5R,7R,8R,10S,13S,17S)-7-hydroxy-17-[(2S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 52918238) is [(3R,5R,7R,8R,10S,13S,17S)-7-hydroxy-17-[(2S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

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

The canonical SMILES for [(3R,5R,7R,8R,10S,13S,17S)-7-hydroxy-17-[(2S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CO[C@H]1O[C@@H]([C@H](O)C(C)(C)OC)CC1[C@@H]1CC=C2[C@@]3(C)C(CC[C@]21C)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]1C[C@H]3O.

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

The InChIKey is SABPQJQTNUXWFJ-OXDIRKSRSA-N. The full InChI is InChI=1S/C34H56O7/c1-19(35)40-27-14-16-33(7)24-13-15-32(6)21(20-17-22(41-29(20)38-9)28(37)31(4,5)39-10)11-12-23(32)34(24,8)26(36)18-25(33)30(27,2)3/h12,20-22,24-29,36-37H,11,13-18H2,1-10H3/t20?,21-,22+,24?,25-,26+,27+,28-,29-,32-,33+,34-/m0/s1.

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

[(3R,5R,7R,8R,10S,13S,17S)-7-hydroxy-17-[(2S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 576.82 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R,7R,8R,10S,13S,17S)-7-hydroxy-17-[(2S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 52918238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).