[(1R,4aS,4bS,10aS,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl] propanoate

C23H34O3 — CID 92956708

IUPAC[(1R,4aS,4bS,10aS,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl] propanoate
SMILESCCC(=O)O[C@@H]1CCC[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C23H34O3/c1-4-21(25)26-20-7-5-6-18-17-9-8-15-14-16(24)10-12-22(15,2)19(17)11-13-23(18,20)3/h14,17-20H,4-13H2,1-3H3/t17-,18+,19-,20-,22-,23+/m1/s1
InChIKeyVBXGBFDLNSIXQO-WFTGQSOZSA-N
MW358.52 g/mol
LogP5.23
Rot. Bonds2

About [(1R,4aS,4bS,10aS,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl] propanoate

[(1R,4aS,4bS,10aS,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl] propanoate (PubChem CID 92956708) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is [(1R,4aS,4bS,10aS,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl] propanoate.

Molecular Properties

Compound Name[(1R,4aS,4bS,10aS,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl] propanoate
PubChem CID92956708
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name[(1R,4aS,4bS,10aS,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl] propanoate
SMILESCCC(=O)O[C@@H]1CCC[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C23H34O3/c1-4-21(25)26-20-7-5-6-18-17-9-8-15-14-16(24)10-12-22(15,2)19(17)11-13-23(18,20)3/h14,17-20H,4-13H2,1-3H3/t17-,18+,19-,20-,22-,23+/m1/s1
InChIKeyVBXGBFDLNSIXQO-WFTGQSOZSA-N
XLogP5.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,4aS,4bS,10aS,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl] propanoate with MolForge

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Related Compounds

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CID 16757877
[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 13020219
[(8S,9R,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 11869424
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-cyclopentylacetate
CID 15009203
[(8R,9R,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate
CID 7099830
4-[[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 11872512
4-[[(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 7076010
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;propanoic acid
CID 170337835
4-[[(8S,9R,10R,13S,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 124867314
[(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 70541975
[(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] decanoate
CID 124920004
[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
CID 66930623

Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,4bS,10aS,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl] propanoate?
The IUPAC name of [(1R,4aS,4bS,10aS,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl] propanoate (CID 92956708) is [(1R,4aS,4bS,10aS,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl] propanoate.
What is the SMILES notation for [(1R,4aS,4bS,10aS,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl] propanoate?
The canonical SMILES for [(1R,4aS,4bS,10aS,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl] propanoate is CCC(=O)O[C@@H]1CCC[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of [(1R,4aS,4bS,10aS,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl] propanoate?
The InChIKey is VBXGBFDLNSIXQO-WFTGQSOZSA-N. The full InChI is InChI=1S/C23H34O3/c1-4-21(25)26-20-7-5-6-18-17-9-8-15-14-16(24)10-12-22(15,2)19(17)11-13-23(18,20)3/h14,17-20H,4-13H2,1-3H3/t17-,18+,19-,20-,22-,23+/m1/s1.
What are the key properties of [(1R,4aS,4bS,10aS,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl] propanoate?
[(1R,4aS,4bS,10aS,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl] propanoate has a molecular weight of 358.52 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,4bS,10aS,10bR,12aS)-10a,12a-dimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl] propanoate is sourced from PubChem (CID 92956708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).