(5R,9S,10R,13S,14S,17S)-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

C30H46O3 — CID 162914767

About (5R,9S,10R,13S,14S,17S)-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

(5R,9S,10R,13S,14S,17S)-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione (PubChem CID 162914767) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (5R,9S,10R,13S,14S,17S)-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione.

Molecular Properties

• Compound Name: (5R,9S,10R,13S,14S,17S)-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
• PubChem CID: 162914767
• Molecular Formula: C30H46O3
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34
• IUPAC Name: (5R,9S,10R,13S,14S,17S)-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
• SMILES: CC(C)=C[C@H](O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC(=O)[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C
• InChI: InChI=1S/C30H46O3/c1-18(2)15-20(31)16-19(3)21-9-13-30(8)23-17-24(32)26-27(4,5)25(33)11-12-28(26,6)22(23)10-14-29(21,30)7/h15,17,19-22,26,31H,9-14,16H2,1-8H3/t19-,20-,21-,22+,26-,28+,29-,30+/m0/s1
• InChIKey: ODBXXARCCQCZQP-OWNQGTRHSA-N
• XLogP: 6.69
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.70
LogP ≤ 5	6.69
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 (5R,9S,10R,13S,14S,17S)-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?

The IUPAC name of (5R,9S,10R,13S,14S,17S)-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione (CID 162914767) is (5R,9S,10R,13S,14S,17S)-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione.

What is the SMILES notation for (5R,9S,10R,13S,14S,17S)-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?

The canonical SMILES for (5R,9S,10R,13S,14S,17S)-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione is CC(C)=C[C@H](O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC(=O)[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C.

What is the InChIKey of (5R,9S,10R,13S,14S,17S)-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?

The InChIKey is ODBXXARCCQCZQP-OWNQGTRHSA-N. The full InChI is InChI=1S/C30H46O3/c1-18(2)15-20(31)16-19(3)21-9-13-30(8)23-17-24(32)26-27(4,5)25(33)11-12-28(26,6)22(23)10-14-29(21,30)7/h15,17,19-22,26,31H,9-14,16H2,1-8H3/t19-,20-,21-,22+,26-,28+,29-,30+/m0/s1.

What are the key properties of (5R,9S,10R,13S,14S,17S)-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?

(5R,9S,10R,13S,14S,17S)-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione has a molecular weight of 454.70 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,9S,10R,13S,14S,17S)-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione is sourced from PubChem (CID 162914767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).