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

C30H48O3 — CID 139583436

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

(5R,10S,13R,14R,17R)-17-[(E,2S,3S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 139583436) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is (5R,10S,13R,14R,17R)-17-[(E,2S,3S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (5R,10S,13R,14R,17R)-17-[(E,2S,3S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 139583436
• Molecular Formula: C30H48O3
• Molecular Weight: 456.71 g/mol
• Exact Mass: 456.36
• IUPAC Name: (5R,10S,13R,14R,17R)-17-[(E,2S,3S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: C/C(=C\C[C@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)CO
• InChI: InChI=1S/C30H48O3/c1-19(18-31)8-10-24(32)20(2)21-12-16-30(7)23-9-11-25-27(3,4)26(33)14-15-28(25,5)22(23)13-17-29(21,30)6/h8,20-21,24-25,31-32H,9-18H2,1-7H3/b19-8+/t20-,21+,24-,25-,28+,29+,30-/m0/s1
• InChIKey: GEDRJURLYBVEGS-OABDCZROSA-N
• XLogP: 6.63
• 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	456.71
LogP ≤ 5	6.63
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 (5R,10S,13R,14R,17R)-17-[(E,2S,3S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (5R,10S,13R,14R,17R)-17-[(E,2S,3S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 139583436) is (5R,10S,13R,14R,17R)-17-[(E,2S,3S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for (5R,10S,13R,14R,17R)-17-[(E,2S,3S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is C/C(=C\C[C@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)CO.

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

The InChIKey is GEDRJURLYBVEGS-OABDCZROSA-N. The full InChI is InChI=1S/C30H48O3/c1-19(18-31)8-10-24(32)20(2)21-12-16-30(7)23-9-11-25-27(3,4)26(33)14-15-28(25,5)22(23)13-17-29(21,30)6/h8,20-21,24-25,31-32H,9-18H2,1-7H3/b19-8+/t20-,21+,24-,25-,28+,29+,30-/m0/s1.

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

(5R,10S,13R,14R,17R)-17-[(E,2S,3S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 456.71 g/mol, XLogP of 6.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10S,13R,14R,17R)-17-[(E,2S,3S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 139583436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).