(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoic acid

C30H44O5 — CID 56673750

IUPAC(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
SMILESCC1(C)O[C@H]1C(=O)C[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C30H44O5/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)32)11-15-29(6)18(10-14-30(20,29)7)17(25(33)34)16-21(31)24-27(3,4)35-24/h8,17-19,22,24H,9-16H2,1-7H3,(H,33,34)/t17-,18-,19-,22-,24-,28+,29-,30+/m0/s1
InChIKeyAMRCICCVHDCFMF-RYFPFRLZSA-N
MW484.68 g/mol
LogP6.00
Rot. Bonds5

About (2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoic acid

(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoic acid (PubChem CID 56673750) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is (2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
PubChem CID56673750
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
SMILESCC1(C)O[C@H]1C(=O)C[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C30H44O5/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)32)11-15-29(6)18(10-14-30(20,29)7)17(25(33)34)16-21(31)24-27(3,4)35-24/h8,17-19,22,24H,9-16H2,1-7H3,(H,33,34)/t17-,18-,19-,22-,24-,28+,29-,30+/m0/s1
InChIKeyAMRCICCVHDCFMF-RYFPFRLZSA-N
XLogP6.00
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoic acid with MolForge

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Related Compounds

21-Acetoxypregnenolone
CID 248856
Dihydrocucurbitacin B
CID 267250
3beta,21-Dihydroxy-16alpha-methylpregn-5-en-20-one 21-acetate
CID 102005
3-Hydroxy-20-oxopregn-5-en-21-yl acetate
CID 11276
23,24-dihydro-7beta-hydroxycucurbitacin B
CID 44139486
Cucurbitacin B, dihydro-
CID 588303
4-[2-(10,13-Dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoic acid
CID 2825570
24,25-Epoxytirucall-7-en-3,23-dione
CID 56680384
methyl (2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoate
CID 56683720
[(6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11,16-trioxo-1,2,7,8,10,12,15,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptan-2-yl] acetate
CID 70689622
[(2S,8S,9R,10R,13R,14S,16R,17R)-16-acetyloxy-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
CID 70691751
[(1S,2R,5S,7S,9S,11S,12S,15R,16R)-5-hydroxy-16-methyl-15-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-10-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-2-yl]methyl acetate
CID 145992175

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoic acid?
The IUPAC name of (2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoic acid (CID 56673750) is (2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoic acid.
What is the SMILES notation for (2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoic acid?
The canonical SMILES for (2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoic acid is CC1(C)O[C@H]1C(=O)C[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of (2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoic acid?
The InChIKey is AMRCICCVHDCFMF-RYFPFRLZSA-N. The full InChI is InChI=1S/C30H44O5/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)32)11-15-29(6)18(10-14-30(20,29)7)17(25(33)34)16-21(31)24-27(3,4)35-24/h8,17-19,22,24H,9-16H2,1-7H3,(H,33,34)/t17-,18-,19-,22-,24-,28+,29-,30+/m0/s1.
What are the key properties of (2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoic acid?
(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoic acid has a molecular weight of 484.68 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoic acid is sourced from PubChem (CID 56673750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).