(8R,10R,14R)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C30H50O3 — CID 146159667

About (8R,10R,14R)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,10R,14R)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 146159667) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (8R,10R,14R)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8R,10R,14R)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 146159667
• Molecular Formula: C30H50O3
• Molecular Weight: 458.73 g/mol
• Exact Mass: 458.38
• IUPAC Name: (8R,10R,14R)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES: C=C(C)C(O)CC[C@](C)(O)C1CC[C@]2(C)C1CCC1[C@@]3(C)CCC(=O)C(C)(C)C3CC[C@]12C
• InChI: InChI=1S/C30H50O3/c1-19(2)22(31)12-18-30(8,33)21-11-16-28(6)20(21)9-10-24-27(5)15-14-25(32)26(3,4)23(27)13-17-29(24,28)7/h20-24,31,33H,1,9-18H2,2-8H3/t20?,21?,22?,23?,24?,27-,28+,29+,30-/m0/s1
• InChIKey: WLFYAHQFDJKVSZ-AYZNXVSFSA-N
• XLogP: 6.71
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.73
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
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 (8R,10R,14R)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8R,10R,14R)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 146159667) is (8R,10R,14R)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8R,10R,14R)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8R,10R,14R)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C=C(C)C(O)CC[C@](C)(O)C1CC[C@]2(C)C1CCC1[C@@]3(C)CCC(=O)C(C)(C)C3CC[C@]12C.

What is the InChIKey of (8R,10R,14R)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is WLFYAHQFDJKVSZ-AYZNXVSFSA-N. The full InChI is InChI=1S/C30H50O3/c1-19(2)22(31)12-18-30(8,33)21-11-16-28(6)20(21)9-10-24-27(5)15-14-25(32)26(3,4)23(27)13-17-29(24,28)7/h20-24,31,33H,1,9-18H2,2-8H3/t20?,21?,22?,23?,24?,27-,28+,29+,30-/m0/s1.

What are the key properties of (8R,10R,14R)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

(8R,10R,14R)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 458.73 g/mol, XLogP of 6.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,10R,14R)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 146159667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).