[(1S,3R,5S,8R,9S,10S,13S,14R,15R,17S)-3-hydroxy-1,10,13-trimethyl-15-(3-methyloxiran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

C25H40O4 — CID 88624356

IUPAC[(1S,3R,5S,8R,9S,10S,13S,14R,15R,17S)-3-hydroxy-1,10,13-trimethyl-15-(3-methyloxiran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C2OC2C)[C@H]2[C@@H]3CC[C@H]4C[C@H](O)C[C@H](C)[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C25H40O4/c1-13-10-17(27)11-16-6-7-18-20(25(13,16)5)8-9-24(4)21(29-15(3)26)12-19(22(18)24)23-14(2)28-23/h13-14,16-23,27H,6-12H2,1-5H3/t13-,14?,16-,17+,18+,19+,20-,21-,22+,23?,24+,25-/m0/s1
InChIKeyIPAWTHXWOALXBL-UCWYZXLXSA-N
MW404.59 g/mol
LogP4.58
Rot. Bonds2

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

[(1S,3R,5S,8R,9S,10S,13S,14R,15R,17S)-3-hydroxy-1,10,13-trimethyl-15-(3-methyloxiran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 88624356) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is [(1S,3R,5S,8R,9S,10S,13S,14R,15R,17S)-3-hydroxy-1,10,13-trimethyl-15-(3-methyloxiran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,5S,8R,9S,10S,13S,14R,15R,17S)-3-hydroxy-1,10,13-trimethyl-15-(3-methyloxiran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID88624356
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name[(1S,3R,5S,8R,9S,10S,13S,14R,15R,17S)-3-hydroxy-1,10,13-trimethyl-15-(3-methyloxiran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C2OC2C)[C@H]2[C@@H]3CC[C@H]4C[C@H](O)C[C@H](C)[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C25H40O4/c1-13-10-17(27)11-16-6-7-18-20(25(13,16)5)8-9-24(4)21(29-15(3)26)12-19(22(18)24)23-14(2)28-23/h13-14,16-23,27H,6-12H2,1-5H3/t13-,14?,16-,17+,18+,19+,20-,21-,22+,23?,24+,25-/m0/s1
InChIKeyIPAWTHXWOALXBL-UCWYZXLXSA-N
XLogP4.58
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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

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Related Compounds

[(8R,9R,10S,13S,14S)-15-ethyl-3-hydroxy-1,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 70386573
(1S,3R,5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 70359490
[2-[[(2R)-1-[(1R,5S,8R,9S,10S,13S,14S,15S,17S)-17-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl]propan-2-yl]amino]-2-oxoethyl] acetate
CID 70388108
[(3S,4S,5S,6R)-5-hydroxy-6-[(1S,2S,4S,5'S,6R,7S,8R,9R,12S,13S,14R,16S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate
CID 163069435
[(3R,5R,8S,9R,10S,11R,13R,14R,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 125033607
1-[(3R,5S,8S,9S,10S,11R,13S,14S,16R,17R)-3,11,17-trihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 7213433
1-[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 99601838
[(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 99566217
[(3S,5S,8S,9R,10S,13R,14R,17R)-10,13-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124910982
2-[(3R,5S,8R,9R,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 124916776
[(5S,15S)-17-acetyl-12,15-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 45044014
[(3R,5S,8R,9R,10S,12R,13R,14R,15S,17R)-12,15-diacetyloxy-17-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125030072

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5S,8R,9S,10S,13S,14R,15R,17S)-3-hydroxy-1,10,13-trimethyl-15-(3-methyloxiran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(1S,3R,5S,8R,9S,10S,13S,14R,15R,17S)-3-hydroxy-1,10,13-trimethyl-15-(3-methyloxiran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 88624356) is [(1S,3R,5S,8R,9S,10S,13S,14R,15R,17S)-3-hydroxy-1,10,13-trimethyl-15-(3-methyloxiran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(1S,3R,5S,8R,9S,10S,13S,14R,15R,17S)-3-hydroxy-1,10,13-trimethyl-15-(3-methyloxiran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(1S,3R,5S,8R,9S,10S,13S,14R,15R,17S)-3-hydroxy-1,10,13-trimethyl-15-(3-methyloxiran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@H]1C[C@@H](C2OC2C)[C@H]2[C@@H]3CC[C@H]4C[C@H](O)C[C@H](C)[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(1S,3R,5S,8R,9S,10S,13S,14R,15R,17S)-3-hydroxy-1,10,13-trimethyl-15-(3-methyloxiran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is IPAWTHXWOALXBL-UCWYZXLXSA-N. The full InChI is InChI=1S/C25H40O4/c1-13-10-17(27)11-16-6-7-18-20(25(13,16)5)8-9-24(4)21(29-15(3)26)12-19(22(18)24)23-14(2)28-23/h13-14,16-23,27H,6-12H2,1-5H3/t13-,14?,16-,17+,18+,19+,20-,21-,22+,23?,24+,25-/m0/s1.
What are the key properties of [(1S,3R,5S,8R,9S,10S,13S,14R,15R,17S)-3-hydroxy-1,10,13-trimethyl-15-(3-methyloxiran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
[(1S,3R,5S,8R,9S,10S,13S,14R,15R,17S)-3-hydroxy-1,10,13-trimethyl-15-(3-methyloxiran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 404.59 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5S,8R,9S,10S,13S,14R,15R,17S)-3-hydroxy-1,10,13-trimethyl-15-(3-methyloxiran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 88624356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).