[(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate

C25H40O5 — CID 14060113

IUPAC[(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate
SMILESCC(=O)OC[C@H](O)COC(=O)[C@H]1[C@H](C)CC[C@]2(C)[C@H]3CCCC(C)(C)C3=CC[C@]12C
InChIInChI=1S/C25H40O5/c1-16-9-12-24(5)20-8-7-11-23(3,4)19(20)10-13-25(24,6)21(16)22(28)30-15-18(27)14-29-17(2)26/h10,16,18,20-21,27H,7-9,11-15H2,1-6H3/t16-,18+,20+,21-,24-,25-/m1/s1
InChIKeyMBGNGXKKJHWNGZ-CGPZZGQMSA-N
MW420.59 g/mol
LogP4.67
Rot. Bonds5

About [(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate

[(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate (PubChem CID 14060113) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is [(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Name[(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate
PubChem CID14060113
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name[(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate
SMILESCC(=O)OC[C@H](O)COC(=O)[C@H]1[C@H](C)CC[C@]2(C)[C@H]3CCCC(C)(C)C3=CC[C@]12C
InChIInChI=1S/C25H40O5/c1-16-9-12-24(5)20-8-7-11-23(3,4)19(20)10-13-25(24,6)21(16)22(28)30-15-18(27)14-29-17(2)26/h10,16,18,20-21,27H,7-9,11-15H2,1-6H3/t16-,18+,20+,21-,24-,25-/m1/s1
InChIKeyMBGNGXKKJHWNGZ-CGPZZGQMSA-N
XLogP4.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate with MolForge

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Related Compounds

1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester
CID 49998
Maslinic acid methyl ester
CID 13653327
(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-acetyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 21579254
Glyceryl Glycyrrhetinate
CID 57110617
Phytolaccagenin
CID 21594228
3-Epicorosolic acid methyl ester
CID 21672621
Hederagenin methyl ester
CID 11752118
3-O-Acetylcorosolic acid
CID 21578960
2,3,23-Trihydroxy-29-methoxy-29-oxoolean-12-en-28-oic acid
CID 272184
Abietic acid, dihydro-, triester with glycerol
CID 31333
10-Hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 13878339
Methyl 3-epimaslinate
CID 609113

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate?
The IUPAC name of [(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate (CID 14060113) is [(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate.
What is the SMILES notation for [(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate?
The canonical SMILES for [(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate is CC(=O)OC[C@H](O)COC(=O)[C@H]1[C@H](C)CC[C@]2(C)[C@H]3CCCC(C)(C)C3=CC[C@]12C.
What is the InChIKey of [(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate?
The InChIKey is MBGNGXKKJHWNGZ-CGPZZGQMSA-N. The full InChI is InChI=1S/C25H40O5/c1-16-9-12-24(5)20-8-7-11-23(3,4)19(20)10-13-25(24,6)21(16)22(28)30-15-18(27)14-29-17(2)26/h10,16,18,20-21,27H,7-9,11-15H2,1-6H3/t16-,18+,20+,21-,24-,25-/m1/s1.
What are the key properties of [(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate?
[(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate has a molecular weight of 420.59 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate is sourced from PubChem (CID 14060113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).