2-[[(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]oxycarbonyloxy]ethyl 2-methylpropanoate

C28H44O6 — CID 166520081

IUPAC2-[[(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]oxycarbonyloxy]ethyl 2-methylpropanoate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)OCCOC(=O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H44O6/c1-17(2)25(30)32-14-15-33-26(31)34-20-10-12-27(4)19(16-20)6-7-21-23-9-8-22(18(3)29)28(23,5)13-11-24(21)27/h17,19-24H,6-16H2,1-5H3/t19-,20+,21-,22+,23-,24-,27-,28+/m0/s1
InChIKeyXPDIJWYGPNHRIF-PGPSYUKDSA-N
MW476.65 g/mol
LogP5.96
Rot. Bonds6

About 2-[[(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]oxycarbonyloxy]ethyl 2-methylpropanoate

2-[[(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]oxycarbonyloxy]ethyl 2-methylpropanoate (PubChem CID 166520081) has the molecular formula C28H44O6 and a molecular weight of 476.65 g/mol. Its IUPAC name is 2-[[(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]oxycarbonyloxy]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[[(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]oxycarbonyloxy]ethyl 2-methylpropanoate
PubChem CID166520081
Molecular FormulaC28H44O6
Molecular Weight476.65 g/mol
Exact Mass476.31
IUPAC Name2-[[(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]oxycarbonyloxy]ethyl 2-methylpropanoate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)OCCOC(=O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H44O6/c1-17(2)25(30)32-14-15-33-26(31)34-20-10-12-27(4)19(16-20)6-7-21-23-9-8-22(18(3)29)28(23,5)13-11-24(21)27/h17,19-24H,6-16H2,1-5H3/t19-,20+,21-,22+,23-,24-,27-,28+/m0/s1
InChIKeyXPDIJWYGPNHRIF-PGPSYUKDSA-N
XLogP5.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(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]oxycarbonyloxy]ethyl 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(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]oxycarbonyloxy]ethyl 2-methylpropanoate?
The IUPAC name of 2-[[(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]oxycarbonyloxy]ethyl 2-methylpropanoate (CID 166520081) is 2-[[(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]oxycarbonyloxy]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[[(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]oxycarbonyloxy]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[[(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]oxycarbonyloxy]ethyl 2-methylpropanoate is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)OCCOC(=O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 2-[[(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]oxycarbonyloxy]ethyl 2-methylpropanoate?
The InChIKey is XPDIJWYGPNHRIF-PGPSYUKDSA-N. The full InChI is InChI=1S/C28H44O6/c1-17(2)25(30)32-14-15-33-26(31)34-20-10-12-27(4)19(16-20)6-7-21-23-9-8-22(18(3)29)28(23,5)13-11-24(21)27/h17,19-24H,6-16H2,1-5H3/t19-,20+,21-,22+,23-,24-,27-,28+/m0/s1.
What are the key properties of 2-[[(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]oxycarbonyloxy]ethyl 2-methylpropanoate?
2-[[(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]oxycarbonyloxy]ethyl 2-methylpropanoate has a molecular weight of 476.65 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(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]oxycarbonyloxy]ethyl 2-methylpropanoate is sourced from PubChem (CID 166520081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).