(5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-1-ethoxy-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C32H54O4 — CID 162996302

About (5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-1-ethoxy-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-1-ethoxy-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 162996302) has the molecular formula C32H54O4 and a molecular weight of 502.78 g/mol. Its IUPAC name is (5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-1-ethoxy-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-1-ethoxy-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 162996302
• Molecular Formula: C32H54O4
• Molecular Weight: 502.78 g/mol
• Exact Mass: 502.40
• IUPAC Name: (5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-1-ethoxy-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CCOC[C@@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
• InChI: InChI=1S/C32H54O4/c1-9-36-20-21(10-13-27(34)29(4,5)35)22-14-18-32(8)24-11-12-25-28(2,3)26(33)16-17-30(25,6)23(24)15-19-31(22,32)7/h11,21-23,25,27,34-35H,9-10,12-20H2,1-8H3/t21-,22+,23+,25+,27+,30-,31+,32-/m1/s1
• InChIKey: BNEZZBWHAWVEOO-CJAAAONHSA-N
• XLogP: 6.73
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.78
LogP ≤ 5	6.73
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 (5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-1-ethoxy-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-1-ethoxy-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 162996302) is (5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-1-ethoxy-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for (5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-1-ethoxy-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CCOC[C@@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C.

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

The InChIKey is BNEZZBWHAWVEOO-CJAAAONHSA-N. The full InChI is InChI=1S/C32H54O4/c1-9-36-20-21(10-13-27(34)29(4,5)35)22-14-18-32(8)24-11-12-25-28(2,3)26(33)16-17-30(25,6)23(24)15-19-31(22,32)7/h11,21-23,25,27,34-35H,9-10,12-20H2,1-8H3/t21-,22+,23+,25+,27+,30-,31+,32-/m1/s1.

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

(5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-1-ethoxy-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 502.78 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-1-ethoxy-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162996302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).