(2S)-2-[(3R,5S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid

C32H50O4 — CID 124909747

About (2S)-2-[(3R,5S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid

(2S)-2-[(3R,5S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid (PubChem CID 124909747) has the molecular formula C32H50O4 and a molecular weight of 498.75 g/mol. Its IUPAC name is (2S)-2-[(3R,5S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3R,5S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
• PubChem CID: 124909747
• Molecular Formula: C32H50O4
• Molecular Weight: 498.75 g/mol
• Exact Mass: 498.37
• IUPAC Name: (2S)-2-[(3R,5S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
• SMILES: CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@@]1(C)CC[C@H]([C@H](CCC=C(C)C)C(=O)O)[C@]1(C)CC3
• InChI: InChI=1S/C32H50O4/c1-20(2)10-9-11-22(28(34)35)23-14-18-32(8)25-12-13-26-29(4,5)27(36-21(3)33)16-17-30(26,6)24(25)15-19-31(23,32)7/h10,22-23,26-27H,9,11-19H2,1-8H3,(H,34,35)/t22-,23+,26+,27+,30+,31-,32+/m0/s1
• InChIKey: FIWGZIBLJWZUEA-VQQDFOSNSA-N
• XLogP: 8.11
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.75
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R,5S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid?

The IUPAC name of (2S)-2-[(3R,5S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid (CID 124909747) is (2S)-2-[(3R,5S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid.

What is the SMILES notation for (2S)-2-[(3R,5S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid?

The canonical SMILES for (2S)-2-[(3R,5S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid is CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@@]1(C)CC[C@H]([C@H](CCC=C(C)C)C(=O)O)[C@]1(C)CC3.

What is the InChIKey of (2S)-2-[(3R,5S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid?

The InChIKey is FIWGZIBLJWZUEA-VQQDFOSNSA-N. The full InChI is InChI=1S/C32H50O4/c1-20(2)10-9-11-22(28(34)35)23-14-18-32(8)25-12-13-26-29(4,5)27(36-21(3)33)16-17-30(26,6)24(25)15-19-31(23,32)7/h10,22-23,26-27H,9,11-19H2,1-8H3,(H,34,35)/t22-,23+,26+,27+,30+,31-,32+/m0/s1.

What are the key properties of (2S)-2-[(3R,5S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid?

(2S)-2-[(3R,5S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid has a molecular weight of 498.75 g/mol, XLogP of 8.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3R,5S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid is sourced from PubChem (CID 124909747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).