[(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate

C25H40O5 — CID 15344010

IUPAC[(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate
SMILESCC(=O)O[C@@H](CO)COC(=O)[C@H]1C(C)=CC[C@H]2[C@]3(C)CCCC(C)(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H40O5/c1-16-8-9-20-24(5)12-7-11-23(3,4)19(24)10-13-25(20,6)21(16)22(28)29-15-18(14-26)30-17(2)27/h8,18-21,26H,7,9-15H2,1-6H3/t18-,19+,20-,21+,24+,25-/m0/s1
InChIKeyWYTVDHJDWVCVFI-RLBPEOPASA-N
MW420.59 g/mol
LogP4.67
Rot. Bonds5

About [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate

[(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate (PubChem CID 15344010) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate
PubChem CID15344010
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name[(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate
SMILESCC(=O)O[C@@H](CO)COC(=O)[C@H]1C(C)=CC[C@H]2[C@]3(C)CCCC(C)(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H40O5/c1-16-8-9-20-24(5)12-7-11-23(3,4)19(24)10-13-25(20,6)21(16)22(28)29-15-18(14-26)30-17(2)27/h8,18-21,26H,7,9-15H2,1-6H3/t18-,19+,20-,21+,24+,25-/m0/s1
InChIKeyWYTVDHJDWVCVFI-RLBPEOPASA-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)-2-acetyloxy-3-hydroxypropyl] (1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate?
The IUPAC name of [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate (CID 15344010) is [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate.
What is the SMILES notation for [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate?
The canonical SMILES for [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate is CC(=O)O[C@@H](CO)COC(=O)[C@H]1C(C)=CC[C@H]2[C@]3(C)CCCC(C)(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate?
The InChIKey is WYTVDHJDWVCVFI-RLBPEOPASA-N. The full InChI is InChI=1S/C25H40O5/c1-16-8-9-20-24(5)12-7-11-23(3,4)19(24)10-13-25(20,6)21(16)22(28)29-15-18(14-26)30-17(2)27/h8,18-21,26H,7,9-15H2,1-6H3/t18-,19+,20-,21+,24+,25-/m0/s1.
What are the key properties of [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate?
[(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-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)-2-acetyloxy-3-hydroxypropyl] (1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate is sourced from PubChem (CID 15344010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).