[(2S,3R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-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]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate

C35H56O4 — CID 177392929

About [(2S,3R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-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]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate

[(2S,3R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-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]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 177392929) has the molecular formula C35H56O4 and a molecular weight of 540.83 g/mol. Its IUPAC name is [(2S,3R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-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]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-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]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
• PubChem CID: 177392929
• Molecular Formula: C35H56O4
• Molecular Weight: 540.83 g/mol
• Exact Mass: 540.42
• IUPAC Name: [(2S,3R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-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]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1C=C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)O[C@H]1C
• InChI: InChI=1S/C35H56O4/c1-22(2)9-8-10-23(3)29-13-14-30-28-12-11-26-21-27(17-19-34(26,6)31(28)18-20-35(29,30)7)39-33-16-15-32(24(4)37-33)38-25(5)36/h11,15-16,22-24,27-33H,8-10,12-14,17-21H2,1-7H3/t23-,24+,27+,28+,29-,30+,31+,32-,33+,34+,35-/m1/s1
• InChIKey: ZEFPQLOZTQNDAR-KZBHKTCHSA-N
• XLogP: 8.65
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.83
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-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]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?

The IUPAC name of [(2S,3R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-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]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate (CID 177392929) is [(2S,3R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-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]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate.

What is the SMILES notation for [(2S,3R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-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]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?

The canonical SMILES for [(2S,3R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-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]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate is CC(=O)O[C@@H]1C=C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)O[C@H]1C.

What is the InChIKey of [(2S,3R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-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]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?

The InChIKey is ZEFPQLOZTQNDAR-KZBHKTCHSA-N. The full InChI is InChI=1S/C35H56O4/c1-22(2)9-8-10-23(3)29-13-14-30-28-12-11-26-21-27(17-19-34(26,6)31(28)18-20-35(29,30)7)39-33-16-15-32(24(4)37-33)38-25(5)36/h11,15-16,22-24,27-33H,8-10,12-14,17-21H2,1-7H3/t23-,24+,27+,28+,29-,30+,31+,32-,33+,34+,35-/m1/s1.

What are the key properties of [(2S,3R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-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]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?

[(2S,3R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-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]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 540.83 g/mol, XLogP of 8.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-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]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 177392929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).