1-[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-phenylmethoxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C29H40O2 — CID 71478968

About 1-[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-phenylmethoxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-phenylmethoxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 71478968) has the molecular formula C29H40O2 and a molecular weight of 420.64 g/mol. Its IUPAC name is 1-[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-phenylmethoxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-phenylmethoxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 71478968
• Molecular Formula: C29H40O2
• Molecular Weight: 420.64 g/mol
• Exact Mass: 420.30
• IUPAC Name: 1-[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-phenylmethoxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CC=C4C[C@@H](OCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C29H40O2/c1-20(30)28(3)16-14-26-24-11-10-22-18-23(31-19-21-8-6-5-7-9-21)12-15-27(22,2)25(24)13-17-29(26,28)4/h5-10,23-26H,11-19H2,1-4H3/t23-,24+,25-,26-,27-,28+,29-/m0/s1
• InChIKey: IFFPDWXBMZYJMH-DFTYQABXSA-N
• XLogP: 7.13
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.64
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-phenylmethoxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 1-[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-phenylmethoxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 71478968) is 1-[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-phenylmethoxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 1-[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-phenylmethoxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 1-[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-phenylmethoxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CC=C4C[C@@H](OCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of 1-[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-phenylmethoxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is IFFPDWXBMZYJMH-DFTYQABXSA-N. The full InChI is InChI=1S/C29H40O2/c1-20(30)28(3)16-14-26-24-11-10-22-18-23(31-19-21-8-6-5-7-9-21)12-15-27(22,2)25(24)13-17-29(26,28)4/h5-10,23-26H,11-19H2,1-4H3/t23-,24+,25-,26-,27-,28+,29-/m0/s1.

What are the key properties of 1-[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-phenylmethoxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

1-[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-phenylmethoxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 420.64 g/mol, XLogP of 7.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-phenylmethoxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 71478968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).