[(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3S)-3-hydroxy-6-methyl-6-(oxan-2-yloxy)hept-4-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C36H54O7 — CID 14428778

About [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3S)-3-hydroxy-6-methyl-6-(oxan-2-yloxy)hept-4-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3S)-3-hydroxy-6-methyl-6-(oxan-2-yloxy)hept-4-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 14428778) has the molecular formula C36H54O7 and a molecular weight of 598.82 g/mol. Its IUPAC name is [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3S)-3-hydroxy-6-methyl-6-(oxan-2-yloxy)hept-4-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3S)-3-hydroxy-6-methyl-6-(oxan-2-yloxy)hept-4-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 14428778
• Molecular Formula: C36H54O7
• Molecular Weight: 598.82 g/mol
• Exact Mass: 598.39
• IUPAC Name: [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3S)-3-hydroxy-6-methyl-6-(oxan-2-yloxy)hept-4-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1CC2=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@H](O)C#CC(C)(C)OC5CCCCO5)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(C)=O)C1
• InChI: InChI=1S/C36H54O7/c1-22(31(39)16-17-34(4,5)43-33-10-8-9-19-40-33)28-13-14-29-27-12-11-25-20-26(41-23(2)37)21-32(42-24(3)38)36(25,7)30(27)15-18-35(28,29)6/h11,22,26-33,39H,8-10,12-15,18-21H2,1-7H3/t22-,26+,27-,28+,29-,30-,31+,32-,33?,35+,36-/m0/s1
• InChIKey: DGRIQMCJUMBXAL-YRQSSDNZSA-N
• XLogP: 6.36
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.82
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3S)-3-hydroxy-6-methyl-6-(oxan-2-yloxy)hept-4-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3S)-3-hydroxy-6-methyl-6-(oxan-2-yloxy)hept-4-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 14428778) is [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3S)-3-hydroxy-6-methyl-6-(oxan-2-yloxy)hept-4-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3S)-3-hydroxy-6-methyl-6-(oxan-2-yloxy)hept-4-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3S)-3-hydroxy-6-methyl-6-(oxan-2-yloxy)hept-4-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC2=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@H](O)C#CC(C)(C)OC5CCCCO5)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(C)=O)C1.

What is the InChIKey of [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3S)-3-hydroxy-6-methyl-6-(oxan-2-yloxy)hept-4-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is DGRIQMCJUMBXAL-YRQSSDNZSA-N. The full InChI is InChI=1S/C36H54O7/c1-22(31(39)16-17-34(4,5)43-33-10-8-9-19-40-33)28-13-14-29-27-12-11-25-20-26(41-23(2)37)21-32(42-24(3)38)36(25,7)30(27)15-18-35(28,29)6/h11,22,26-33,39H,8-10,12-15,18-21H2,1-7H3/t22-,26+,27-,28+,29-,30-,31+,32-,33?,35+,36-/m0/s1.

What are the key properties of [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3S)-3-hydroxy-6-methyl-6-(oxan-2-yloxy)hept-4-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3S)-3-hydroxy-6-methyl-6-(oxan-2-yloxy)hept-4-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 598.82 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3S)-3-hydroxy-6-methyl-6-(oxan-2-yloxy)hept-4-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 14428778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).