[(6S,8R,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate

C29H44O4 — CID 91742260

IUPAC[(6S,8R,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate
SMILESCCCCCC(=O)O[C@@]1(C(C)=O)[C@H](C)C[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H44O4/c1-7-8-9-10-26(32)33-29(20(4)30)19(3)16-25-22-15-18(2)24-17-21(31)11-13-27(24,5)23(22)12-14-28(25,29)6/h17-19,22-23,25H,7-16H2,1-6H3/t18-,19+,22+,23-,25-,27+,28-,29+/m0/s1
InChIKeyMNGVSHXDYTVUIE-CZPVIGAYSA-N
MW456.67 g/mol
LogP6.46
Rot. Bonds6

About [(6S,8R,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate

[(6S,8R,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate (PubChem CID 91742260) has the molecular formula C29H44O4 and a molecular weight of 456.67 g/mol. Its IUPAC name is [(6S,8R,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate.

Molecular Properties

Compound Name[(6S,8R,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate
PubChem CID91742260
Molecular FormulaC29H44O4
Molecular Weight456.67 g/mol
Exact Mass456.32
IUPAC Name[(6S,8R,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate
SMILESCCCCCC(=O)O[C@@]1(C(C)=O)[C@H](C)C[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H44O4/c1-7-8-9-10-26(32)33-29(20(4)30)19(3)16-25-22-15-18(2)24-17-21(31)11-13-27(24,5)23(22)12-14-28(25,29)6/h17-19,22-23,25H,7-16H2,1-6H3/t18-,19+,22+,23-,25-,27+,28-,29+/m0/s1
InChIKeyMNGVSHXDYTVUIE-CZPVIGAYSA-N
XLogP6.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(6S,8R,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate with MolForge

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Related Compounds

[(1R,2S,4R,10R,11S,14S,15R,16S,18S)-15-acetyl-10,14,16-trimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] pentanoate
CID 10026377
[(6S,8S,9R,10R,13S,14R,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
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[(8R,9S,10R,13S,14S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970124
[(6R,8R,9R,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 941451
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[(8R,9S,10R,13S,14S,17S)-16-methyl-3-oxo-10,13,17-tris(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 165103950
[(8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
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(17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
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[(6S,10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-6-yl] hexanoate
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(17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 7-[[6-(1,3-diheptoxypropan-2-yloxy)-6-oxohexanoyl]-[3-(dimethylamino)propyl]amino]heptanoate
CID 177352607
acetic acid;(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174483715

Frequently Asked Questions

What is the IUPAC name of [(6S,8R,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate?
The IUPAC name of [(6S,8R,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate (CID 91742260) is [(6S,8R,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate.
What is the SMILES notation for [(6S,8R,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate?
The canonical SMILES for [(6S,8R,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate is CCCCCC(=O)O[C@@]1(C(C)=O)[C@H](C)C[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(6S,8R,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate?
The InChIKey is MNGVSHXDYTVUIE-CZPVIGAYSA-N. The full InChI is InChI=1S/C29H44O4/c1-7-8-9-10-26(32)33-29(20(4)30)19(3)16-25-22-15-18(2)24-17-21(31)11-13-27(24,5)23(22)12-14-28(25,29)6/h17-19,22-23,25H,7-16H2,1-6H3/t18-,19+,22+,23-,25-,27+,28-,29+/m0/s1.
What are the key properties of [(6S,8R,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate?
[(6S,8R,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate has a molecular weight of 456.67 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8R,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate is sourced from PubChem (CID 91742260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).