(2R)-4-methyl-2-[(2R)-2-[(5R,9S,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]propyl]-2H-furan-5-one

C30H44O3 — CID 14101579

IUPAC(2R)-4-methyl-2-[(2R)-2-[(5R,9S,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]propyl]-2H-furan-5-one
SMILESCC1=C[C@@H](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
InChIInChI=1S/C30H44O3/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/h8,17-18,20-22,24H,9-16H2,1-7H3/t18-,20-,21-,22-,24+,28-,29-,30+/m1/s1
InChIKeyJWBQJSCILWCBJO-QSYBAQJGSA-N
MW452.68 g/mol
LogP7.06
Rot. Bonds3

About (2R)-4-methyl-2-[(2R)-2-[(5R,9S,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]propyl]-2H-furan-5-one

(2R)-4-methyl-2-[(2R)-2-[(5R,9S,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]propyl]-2H-furan-5-one (PubChem CID 14101579) has the molecular formula C30H44O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is (2R)-4-methyl-2-[(2R)-2-[(5R,9S,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]propyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-4-methyl-2-[(2R)-2-[(5R,9S,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]propyl]-2H-furan-5-one
PubChem CID14101579
Molecular FormulaC30H44O3
Molecular Weight452.68 g/mol
Exact Mass452.33
IUPAC Name(2R)-4-methyl-2-[(2R)-2-[(5R,9S,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]propyl]-2H-furan-5-one
SMILESCC1=C[C@@H](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
InChIInChI=1S/C30H44O3/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/h8,17-18,20-22,24H,9-16H2,1-7H3/t18-,20-,21-,22-,24+,28-,29-,30+/m1/s1
InChIKeyJWBQJSCILWCBJO-QSYBAQJGSA-N
XLogP7.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-4-methyl-2-[(2R)-2-[(5R,9S,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]propyl]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[(2R)-2-[(5R,9S,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]propyl]-2H-furan-5-one?
The IUPAC name of (2R)-4-methyl-2-[(2R)-2-[(5R,9S,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]propyl]-2H-furan-5-one (CID 14101579) is (2R)-4-methyl-2-[(2R)-2-[(5R,9S,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]propyl]-2H-furan-5-one.
What is the SMILES notation for (2R)-4-methyl-2-[(2R)-2-[(5R,9S,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]propyl]-2H-furan-5-one?
The canonical SMILES for (2R)-4-methyl-2-[(2R)-2-[(5R,9S,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]propyl]-2H-furan-5-one is CC1=C[C@@H](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 (2R)-4-methyl-2-[(2R)-2-[(5R,9S,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]propyl]-2H-furan-5-one?
The InChIKey is JWBQJSCILWCBJO-QSYBAQJGSA-N. The full InChI is InChI=1S/C30H44O3/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/h8,17-18,20-22,24H,9-16H2,1-7H3/t18-,20-,21-,22-,24+,28-,29-,30+/m1/s1.
What are the key properties of (2R)-4-methyl-2-[(2R)-2-[(5R,9S,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]propyl]-2H-furan-5-one?
(2R)-4-methyl-2-[(2R)-2-[(5R,9S,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]propyl]-2H-furan-5-one has a molecular weight of 452.68 g/mol, XLogP of 7.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[(2R)-2-[(5R,9S,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]propyl]-2H-furan-5-one is sourced from PubChem (CID 14101579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).