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

C34H54O5 — CID 24893830

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

2-[(14R,16R)-3-acetyloxy-16-hydroxy-4,4,10,12,13,14-hexamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-6-enoic acid (PubChem CID 24893830) has the molecular formula C34H54O5 and a molecular weight of 542.80 g/mol. Its IUPAC name is 2-[(14R,16R)-3-acetyloxy-16-hydroxy-4,4,10,12,13,14-hexamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-6-enoic acid.

Molecular Properties

• Compound Name: 2-[(14R,16R)-3-acetyloxy-16-hydroxy-4,4,10,12,13,14-hexamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-6-enoic acid
• PubChem CID: 24893830
• Molecular Formula: C34H54O5
• Molecular Weight: 542.80 g/mol
• Exact Mass: 542.40
• IUPAC Name: 2-[(14R,16R)-3-acetyloxy-16-hydroxy-4,4,10,12,13,14-hexamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-6-enoic acid
• SMILES: C=C(C)C(C)CCC(C(=O)O)C1[C@H](O)C[C@@]2(C)C3=C(CC(C)C12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3
• InChI: InChI=1S/C34H54O5/c1-19(2)20(3)11-12-23(30(37)38)29-26(36)18-33(9)24-13-14-27-31(6,7)28(39-22(5)35)15-16-32(27,8)25(24)17-21(4)34(29,33)10/h20-21,23,26-29,36H,1,11-18H2,2-10H3,(H,37,38)/t20?,21?,23?,26-,27?,28?,29?,32?,33+,34?/m1/s1
• InChIKey: YOXIHTBMJYKGCK-TUENUYMJSA-N
• XLogP: 7.58
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.80
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
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 2-[(14R,16R)-3-acetyloxy-16-hydroxy-4,4,10,12,13,14-hexamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-6-enoic acid?

The IUPAC name of 2-[(14R,16R)-3-acetyloxy-16-hydroxy-4,4,10,12,13,14-hexamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-6-enoic acid (CID 24893830) is 2-[(14R,16R)-3-acetyloxy-16-hydroxy-4,4,10,12,13,14-hexamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-6-enoic acid.

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

The canonical SMILES for 2-[(14R,16R)-3-acetyloxy-16-hydroxy-4,4,10,12,13,14-hexamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-6-enoic acid is C=C(C)C(C)CCC(C(=O)O)C1[C@H](O)C[C@@]2(C)C3=C(CC(C)C12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3.

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

The InChIKey is YOXIHTBMJYKGCK-TUENUYMJSA-N. The full InChI is InChI=1S/C34H54O5/c1-19(2)20(3)11-12-23(30(37)38)29-26(36)18-33(9)24-13-14-27-31(6,7)28(39-22(5)35)15-16-32(27,8)25(24)17-21(4)34(29,33)10/h20-21,23,26-29,36H,1,11-18H2,2-10H3,(H,37,38)/t20?,21?,23?,26-,27?,28?,29?,32?,33+,34?/m1/s1.

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

2-[(14R,16R)-3-acetyloxy-16-hydroxy-4,4,10,12,13,14-hexamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-6-enoic acid has a molecular weight of 542.80 g/mol, XLogP of 7.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(14R,16R)-3-acetyloxy-16-hydroxy-4,4,10,12,13,14-hexamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-6-enoic acid is sourced from PubChem (CID 24893830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).