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

C31H48O2 — CID 50994308

IUPAC(5R,10S,13S,14S,17S)-17-[(2S,4S)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESCO[C@H](C=C(C)C)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@@]12C
InChIInChI=1S/C31H48O2/c1-20(2)18-22(33-9)19-21(3)23-12-16-31(8)25-10-11-26-28(4,5)27(32)14-15-29(26,6)24(25)13-17-30(23,31)7/h10,13,18,21-23,26H,11-12,14-17,19H2,1-9H3/t21-,22+,23-,26-,29+,30-,31+/m0/s1
InChIKeyWISSQECJGFKWLU-OWVCEBFMSA-N
MW452.72 g/mol
LogP8.09
Rot. Bonds5

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

(5R,10S,13S,14S,17S)-17-[(2S,4S)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 50994308) has the molecular formula C31H48O2 and a molecular weight of 452.72 g/mol. Its IUPAC name is (5R,10S,13S,14S,17S)-17-[(2S,4S)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,10S,13S,14S,17S)-17-[(2S,4S)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID50994308
Molecular FormulaC31H48O2
Molecular Weight452.72 g/mol
Exact Mass452.37
IUPAC Name(5R,10S,13S,14S,17S)-17-[(2S,4S)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESCO[C@H](C=C(C)C)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@@]12C
InChIInChI=1S/C31H48O2/c1-20(2)18-22(33-9)19-21(3)23-12-16-31(8)25-10-11-26-28(4,5)27(32)14-15-29(26,6)24(25)13-17-30(23,31)7/h10,13,18,21-23,26H,11-12,14-17,19H2,1-9H3/t21-,22+,23-,26-,29+,30-,31+/m0/s1
InChIKeyWISSQECJGFKWLU-OWVCEBFMSA-N
XLogP8.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5R,10S,13S,14S,17S)-17-[(2S,4S)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,10S,13S,14S,17S)-17-[(2S,4S)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,10S,13S,14S,17S)-17-[(2S,4S)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (CID 50994308) is (5R,10S,13S,14S,17S)-17-[(2S,4S)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,10S,13S,14S,17S)-17-[(2S,4S)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,10S,13S,14S,17S)-17-[(2S,4S)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is CO[C@H](C=C(C)C)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@@]12C.
What is the InChIKey of (5R,10S,13S,14S,17S)-17-[(2S,4S)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is WISSQECJGFKWLU-OWVCEBFMSA-N. The full InChI is InChI=1S/C31H48O2/c1-20(2)18-22(33-9)19-21(3)23-12-16-31(8)25-10-11-26-28(4,5)27(32)14-15-29(26,6)24(25)13-17-30(23,31)7/h10,13,18,21-23,26H,11-12,14-17,19H2,1-9H3/t21-,22+,23-,26-,29+,30-,31+/m0/s1.
What are the key properties of (5R,10S,13S,14S,17S)-17-[(2S,4S)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
(5R,10S,13S,14S,17S)-17-[(2S,4S)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 452.72 g/mol, XLogP of 8.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10S,13S,14S,17S)-17-[(2S,4S)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 50994308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).