(5E)-3-methyl-5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propylidene]furan-2-one

C30H42O3 — CID 91715819

About (5E)-3-methyl-5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propylidene]furan-2-one

(5E)-3-methyl-5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propylidene]furan-2-one (PubChem CID 91715819) has the molecular formula C30H42O3 and a molecular weight of 450.66 g/mol. Its IUPAC name is (5E)-3-methyl-5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propylidene]furan-2-one.

Molecular Properties

• Compound Name: (5E)-3-methyl-5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propylidene]furan-2-one
• PubChem CID: 91715819
• Molecular Formula: C30H42O3
• Molecular Weight: 450.66 g/mol
• Exact Mass: 450.31
• IUPAC Name: (5E)-3-methyl-5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propylidene]furan-2-one
• SMILES: CC1=C/C(=C\[C@H](C)[C@H]2CC[C@@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@]23C)OC1=O
• InChI: InChI=1S/C30H42O3/c1-18(16-20-17-19(2)26(32)33-20)21-10-14-30(7)23-8-9-24-27(3,4)25(31)12-13-28(24,5)22(23)11-15-29(21,30)6/h8,16-18,21-22,24H,9-15H2,1-7H3/b20-16+/t18-,21+,22-,24-,28+,29+,30-/m0/s1
• InChIKey: UYHPXELOHFWNJE-HONHBILFSA-N
• XLogP: 7.18
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.66
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
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 (5E)-3-methyl-5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propylidene]furan-2-one?

The IUPAC name of (5E)-3-methyl-5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propylidene]furan-2-one (CID 91715819) is (5E)-3-methyl-5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propylidene]furan-2-one.

What is the SMILES notation for (5E)-3-methyl-5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propylidene]furan-2-one?

The canonical SMILES for (5E)-3-methyl-5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propylidene]furan-2-one is CC1=C/C(=C\[C@H](C)[C@H]2CC[C@@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@]23C)OC1=O.

What is the InChIKey of (5E)-3-methyl-5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propylidene]furan-2-one?

The InChIKey is UYHPXELOHFWNJE-HONHBILFSA-N. The full InChI is InChI=1S/C30H42O3/c1-18(16-20-17-19(2)26(32)33-20)21-10-14-30(7)23-8-9-24-27(3,4)25(31)12-13-28(24,5)22(23)11-15-29(21,30)6/h8,16-18,21-22,24H,9-15H2,1-7H3/b20-16+/t18-,21+,22-,24-,28+,29+,30-/m0/s1.

What are the key properties of (5E)-3-methyl-5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propylidene]furan-2-one?

(5E)-3-methyl-5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propylidene]furan-2-one has a molecular weight of 450.66 g/mol, XLogP of 7.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-methyl-5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propylidene]furan-2-one is sourced from PubChem (CID 91715819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).