(2S)-4-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylprop-1-enyl)-2H-furan-5-one

C30H46O3 — CID 57403824

IUPAC(2S)-4-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylprop-1-enyl)-2H-furan-5-one
SMILESCC(C)=C[C@H]1C=C([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)C(=O)O1
InChIInChI=1S/C30H46O3/c1-18(2)16-19-17-21(26(32)33-19)20-10-14-29(6)22(20)8-9-24-28(5)13-12-25(31)27(3,4)23(28)11-15-30(24,29)7/h16-17,19-20,22-25,31H,8-15H2,1-7H3/t19-,20+,22+,23-,24+,25-,28-,29+,30+/m0/s1
InChIKeyWZQVAWQCTICAOL-BJLGVFQSSA-N
MW454.70 g/mol
LogP6.85
Rot. Bonds2

About (2S)-4-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylprop-1-enyl)-2H-furan-5-one

(2S)-4-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylprop-1-enyl)-2H-furan-5-one (PubChem CID 57403824) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (2S)-4-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylprop-1-enyl)-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylprop-1-enyl)-2H-furan-5-one
PubChem CID57403824
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name(2S)-4-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylprop-1-enyl)-2H-furan-5-one
SMILESCC(C)=C[C@H]1C=C([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)C(=O)O1
InChIInChI=1S/C30H46O3/c1-18(2)16-19-17-21(26(32)33-19)20-10-14-29(6)22(20)8-9-24-28(5)13-12-25(31)27(3,4)23(28)11-15-30(24,29)7/h16-17,19-20,22-25,31H,8-15H2,1-7H3/t19-,20+,22+,23-,24+,25-,28-,29+,30+/m0/s1
InChIKeyWZQVAWQCTICAOL-BJLGVFQSSA-N
XLogP6.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-4-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylprop-1-enyl)-2H-furan-5-one with MolForge

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Related Compounds

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(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101280170
(3R,8R,10R,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylprop-1-enyl)-2H-furan-5-one?
The IUPAC name of (2S)-4-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylprop-1-enyl)-2H-furan-5-one (CID 57403824) is (2S)-4-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylprop-1-enyl)-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylprop-1-enyl)-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylprop-1-enyl)-2H-furan-5-one is CC(C)=C[C@H]1C=C([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)C(=O)O1.
What is the InChIKey of (2S)-4-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylprop-1-enyl)-2H-furan-5-one?
The InChIKey is WZQVAWQCTICAOL-BJLGVFQSSA-N. The full InChI is InChI=1S/C30H46O3/c1-18(2)16-19-17-21(26(32)33-19)20-10-14-29(6)22(20)8-9-24-28(5)13-12-25(31)27(3,4)23(28)11-15-30(24,29)7/h16-17,19-20,22-25,31H,8-15H2,1-7H3/t19-,20+,22+,23-,24+,25-,28-,29+,30+/m0/s1.
What are the key properties of (2S)-4-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylprop-1-enyl)-2H-furan-5-one?
(2S)-4-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylprop-1-enyl)-2H-furan-5-one has a molecular weight of 454.70 g/mol, XLogP of 6.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylprop-1-enyl)-2H-furan-5-one is sourced from PubChem (CID 57403824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).