[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2-methylpropanoyloxy)butanoate

C29H46O5 — CID 166520061

IUPAC[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2-methylpropanoyloxy)butanoate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCCOC(=O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H46O5/c1-18(2)27(32)33-16-6-7-26(31)34-21-12-14-28(4)20(17-21)8-9-22-24-11-10-23(19(3)30)29(24,5)15-13-25(22)28/h18,20-25H,6-17H2,1-5H3/t20-,21+,22-,23+,24-,25-,28-,29+/m0/s1
InChIKeyNRWLZFSARDPNAU-UOIBTORFSA-N
MW474.68 g/mol
LogP6.13
Rot. Bonds7

About [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2-methylpropanoyloxy)butanoate

[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2-methylpropanoyloxy)butanoate (PubChem CID 166520061) has the molecular formula C29H46O5 and a molecular weight of 474.68 g/mol. Its IUPAC name is [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2-methylpropanoyloxy)butanoate.

Molecular Properties

Compound Name[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2-methylpropanoyloxy)butanoate
PubChem CID166520061
Molecular FormulaC29H46O5
Molecular Weight474.68 g/mol
Exact Mass474.33
IUPAC Name[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2-methylpropanoyloxy)butanoate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCCOC(=O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H46O5/c1-18(2)27(32)33-16-6-7-26(31)34-21-12-14-28(4)20(17-21)8-9-22-24-11-10-23(19(3)30)29(24,5)15-13-25(22)28/h18,20-25H,6-17H2,1-5H3/t20-,21+,22-,23+,24-,25-,28-,29+/m0/s1
InChIKeyNRWLZFSARDPNAU-UOIBTORFSA-N
XLogP6.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2-methylpropanoyloxy)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2-methylpropanoyloxy)butanoate?
The IUPAC name of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2-methylpropanoyloxy)butanoate (CID 166520061) is [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2-methylpropanoyloxy)butanoate.
What is the SMILES notation for [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2-methylpropanoyloxy)butanoate?
The canonical SMILES for [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2-methylpropanoyloxy)butanoate is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCCOC(=O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2-methylpropanoyloxy)butanoate?
The InChIKey is NRWLZFSARDPNAU-UOIBTORFSA-N. The full InChI is InChI=1S/C29H46O5/c1-18(2)27(32)33-16-6-7-26(31)34-21-12-14-28(4)20(17-21)8-9-22-24-11-10-23(19(3)30)29(24,5)15-13-25(22)28/h18,20-25H,6-17H2,1-5H3/t20-,21+,22-,23+,24-,25-,28-,29+/m0/s1.
What are the key properties of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2-methylpropanoyloxy)butanoate?
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2-methylpropanoyloxy)butanoate has a molecular weight of 474.68 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2-methylpropanoyloxy)butanoate is sourced from PubChem (CID 166520061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).