[(8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]oxymethyl 2,2-dimethylpropanoate

C29H40O6 — CID 54057854

IUPAC[(8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOc1ccc2c(c1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C29H40O6/c1-27(2,3)25(31)34-16-33-17-8-9-18-19-12-13-29(7)22(20(19)15-23(30)21(18)14-17)10-11-24(29)35-26(32)28(4,5)6/h8-9,14,19-20,22,24H,10-13,15-16H2,1-7H3/t19-,20-,22+,24+,29+/m1/s1
InChIKeyLXNPCIWPPYLSBO-AJTHCZSPSA-N
MW484.63 g/mol
LogP6.07
Rot. Bonds4

About [(8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]oxymethyl 2,2-dimethylpropanoate

[(8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 54057854) has the molecular formula C29H40O6 and a molecular weight of 484.63 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]oxymethyl 2,2-dimethylpropanoate
PubChem CID54057854
Molecular FormulaC29H40O6
Molecular Weight484.63 g/mol
Exact Mass484.28
IUPAC Name[(8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOc1ccc2c(c1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C29H40O6/c1-27(2,3)25(31)34-16-33-17-8-9-18-19-12-13-29(7)22(20(19)15-23(30)21(18)14-17)10-11-24(29)35-26(32)28(4,5)6/h8-9,14,19-20,22,24H,10-13,15-16H2,1-7H3/t19-,20-,22+,24+,29+/m1/s1
InChIKeyLXNPCIWPPYLSBO-AJTHCZSPSA-N
XLogP6.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]oxymethyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(13S,17S)-3-acetyloxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate
CID 59780431
(13-methyl-6-oxo-3-pentanoyloxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl) pentanoate
CID 167996275
(8R,9S,13S,14S,17S)-3,17-bis(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 11327890
(8R,9S,13S,14S,17S)-3-[2-(dimethylamino)ethoxy]-17-hydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 90673675
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2,2-dimethylpropanoate
CID 85170411
[(8R,9S,13S,14S,17S)-3-acetyloxy-2-ethoxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11796064
(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 161011013
(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 25118757
(13R,17S)-13,17-dimethyl-3-(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 59403711
(8R,9S,13S,14S,17S)-3,17-bis(ethoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 171379467
(8R,9S,13S,14S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 102513792
(8R,9R,13S,14R,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 131700391

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [(8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]oxymethyl 2,2-dimethylpropanoate (CID 54057854) is [(8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [(8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOc1ccc2c(c1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)C(C)(C)C)CC[C@@H]12.
What is the InChIKey of [(8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is LXNPCIWPPYLSBO-AJTHCZSPSA-N. The full InChI is InChI=1S/C29H40O6/c1-27(2,3)25(31)34-16-33-17-8-9-18-19-12-13-29(7)22(20(19)15-23(30)21(18)14-17)10-11-24(29)35-26(32)28(4,5)6/h8-9,14,19-20,22,24H,10-13,15-16H2,1-7H3/t19-,20-,22+,24+,29+/m1/s1.
What are the key properties of [(8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]oxymethyl 2,2-dimethylpropanoate?
[(8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 484.63 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 54057854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).