[(3S,5R,6R,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,5,6,8,14,17-hexahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate

C28H44O9 — CID 101316770

About [(3S,5R,6R,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,5,6,8,14,17-hexahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate

[(3S,5R,6R,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,5,6,8,14,17-hexahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate (PubChem CID 101316770) has the molecular formula C28H44O9 and a molecular weight of 524.65 g/mol. Its IUPAC name is [(3S,5R,6R,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,5,6,8,14,17-hexahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate.

Molecular Properties

• Compound Name: [(3S,5R,6R,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,5,6,8,14,17-hexahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
• PubChem CID: 101316770
• Molecular Formula: C28H44O9
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.30
• IUPAC Name: [(3S,5R,6R,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,5,6,8,14,17-hexahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
• SMILES: CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)C[C@@H]1[C@@]3(C)CC[C@H](O)C[C@]3(O)[C@H](O)C[C@]12O
• InChI: InChI=1S/C28H44O9/c1-15(2)16(3)11-22(32)37-21-12-19-23(5)8-7-18(30)13-27(23,35)20(31)14-26(19,34)28(36)10-9-25(33,17(4)29)24(21,28)6/h11,15,18-21,30-31,33-36H,7-10,12-14H2,1-6H3/b16-11+/t18-,19+,20+,21+,23+,24+,25+,26-,27-,28+/m0/s1
• InChIKey: IUSZRJGKLADKJZ-YJGLGYBLSA-N
• XLogP: 1.15
• TPSA: 164.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6R,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,5,6,8,14,17-hexahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate?

The IUPAC name of [(3S,5R,6R,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,5,6,8,14,17-hexahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate (CID 101316770) is [(3S,5R,6R,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,5,6,8,14,17-hexahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate.

What is the SMILES notation for [(3S,5R,6R,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,5,6,8,14,17-hexahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate?

The canonical SMILES for [(3S,5R,6R,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,5,6,8,14,17-hexahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate is CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)C[C@@H]1[C@@]3(C)CC[C@H](O)C[C@]3(O)[C@H](O)C[C@]12O.

What is the InChIKey of [(3S,5R,6R,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,5,6,8,14,17-hexahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate?

The InChIKey is IUSZRJGKLADKJZ-YJGLGYBLSA-N. The full InChI is InChI=1S/C28H44O9/c1-15(2)16(3)11-22(32)37-21-12-19-23(5)8-7-18(30)13-27(23,35)20(31)14-26(19,34)28(36)10-9-25(33,17(4)29)24(21,28)6/h11,15,18-21,30-31,33-36H,7-10,12-14H2,1-6H3/b16-11+/t18-,19+,20+,21+,23+,24+,25+,26-,27-,28+/m0/s1.

What are the key properties of [(3S,5R,6R,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,5,6,8,14,17-hexahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate?

[(3S,5R,6R,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,5,6,8,14,17-hexahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate has a molecular weight of 524.65 g/mol, XLogP of 1.15, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,6R,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,5,6,8,14,17-hexahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate is sourced from PubChem (CID 101316770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).