[(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate

C34H56O7 — CID 11284603

About [(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate

[(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate (PubChem CID 11284603) has the molecular formula C34H56O7 and a molecular weight of 576.82 g/mol. Its IUPAC name is [(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate
• PubChem CID: 11284603
• Molecular Formula: C34H56O7
• Molecular Weight: 576.82 g/mol
• Exact Mass: 576.40
• IUPAC Name: [(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1CO[C@@H](O[C@H]2CC[C@@]3(CO)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]43)C2)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C34H56O7/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-23-17-24(13-16-34(23,19-35)28(25)14-15-33(26,27)5)41-32-31(38)30(37)29(18-39-32)40-22(4)36/h9,20-21,24-32,35,37-38H,6-8,10-19H2,1-5H3/t21-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34-/m1/s1
• InChIKey: VECOUZYKNOVLDX-BRWLXSOXSA-N
• XLogP: 5.40
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.82
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
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,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate?

The IUPAC name of [(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate (CID 11284603) is [(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate.

What is the SMILES notation for [(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate?

The canonical SMILES for [(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate is CC(=O)O[C@@H]1CO[C@@H](O[C@H]2CC[C@@]3(CO)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]43)C2)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate?

The InChIKey is VECOUZYKNOVLDX-BRWLXSOXSA-N. The full InChI is InChI=1S/C34H56O7/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-23-17-24(13-16-34(23,19-35)28(25)14-15-33(26,27)5)41-32-31(38)30(37)29(18-39-32)40-22(4)36/h9,20-21,24-32,35,37-38H,6-8,10-19H2,1-5H3/t21-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34-/m1/s1.

What are the key properties of [(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate?

[(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate has a molecular weight of 576.82 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate is sourced from PubChem (CID 11284603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).