[(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4bS,9S)-2,4b,8,8,9-pentamethyl-1,2,4a,5,6,7,8a,9,10,10a-decahydrophenanthrene-1-carboxylate

C25H40O5 — CID 163051173

IUPAC[(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4bS,9S)-2,4b,8,8,9-pentamethyl-1,2,4a,5,6,7,8a,9,10,10a-decahydrophenanthrene-1-carboxylate
SMILESCC(=O)O[C@@H](CO)COC(=O)[C@H]1C(C)C=CC2C1C[C@H](C)C1C(C)(C)CCC[C@@]21C
InChIInChI=1S/C25H40O5/c1-15-8-9-20-19(21(15)23(28)29-14-18(13-26)30-17(3)27)12-16(2)22-24(4,5)10-7-11-25(20,22)6/h8-9,15-16,18-22,26H,7,10-14H2,1-6H3/t15?,16-,18-,19?,20?,21-,22?,25-/m0/s1
InChIKeyRIVWTJKOFBZLMB-KRUPMZGUSA-N
MW420.59 g/mol
LogP4.38
Rot. Bonds5

About [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4bS,9S)-2,4b,8,8,9-pentamethyl-1,2,4a,5,6,7,8a,9,10,10a-decahydrophenanthrene-1-carboxylate

[(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4bS,9S)-2,4b,8,8,9-pentamethyl-1,2,4a,5,6,7,8a,9,10,10a-decahydrophenanthrene-1-carboxylate (PubChem CID 163051173) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4bS,9S)-2,4b,8,8,9-pentamethyl-1,2,4a,5,6,7,8a,9,10,10a-decahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4bS,9S)-2,4b,8,8,9-pentamethyl-1,2,4a,5,6,7,8a,9,10,10a-decahydrophenanthrene-1-carboxylate
PubChem CID163051173
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name[(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4bS,9S)-2,4b,8,8,9-pentamethyl-1,2,4a,5,6,7,8a,9,10,10a-decahydrophenanthrene-1-carboxylate
SMILESCC(=O)O[C@@H](CO)COC(=O)[C@H]1C(C)C=CC2C1C[C@H](C)C1C(C)(C)CCC[C@@]21C
InChIInChI=1S/C25H40O5/c1-15-8-9-20-19(21(15)23(28)29-14-18(13-26)30-17(3)27)12-16(2)22-24(4,5)10-7-11-25(20,22)6/h8-9,15-16,18-22,26H,7,10-14H2,1-6H3/t15?,16-,18-,19?,20?,21-,22?,25-/m0/s1
InChIKeyRIVWTJKOFBZLMB-KRUPMZGUSA-N
XLogP4.38
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 ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4bS,9S)-2,4b,8,8,9-pentamethyl-1,2,4a,5,6,7,8a,9,10,10a-decahydrophenanthrene-1-carboxylate?
The IUPAC name of [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4bS,9S)-2,4b,8,8,9-pentamethyl-1,2,4a,5,6,7,8a,9,10,10a-decahydrophenanthrene-1-carboxylate (CID 163051173) is [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4bS,9S)-2,4b,8,8,9-pentamethyl-1,2,4a,5,6,7,8a,9,10,10a-decahydrophenanthrene-1-carboxylate.
What is the SMILES notation for [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4bS,9S)-2,4b,8,8,9-pentamethyl-1,2,4a,5,6,7,8a,9,10,10a-decahydrophenanthrene-1-carboxylate?
The canonical SMILES for [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4bS,9S)-2,4b,8,8,9-pentamethyl-1,2,4a,5,6,7,8a,9,10,10a-decahydrophenanthrene-1-carboxylate is CC(=O)O[C@@H](CO)COC(=O)[C@H]1C(C)C=CC2C1C[C@H](C)C1C(C)(C)CCC[C@@]21C.
What is the InChIKey of [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4bS,9S)-2,4b,8,8,9-pentamethyl-1,2,4a,5,6,7,8a,9,10,10a-decahydrophenanthrene-1-carboxylate?
The InChIKey is RIVWTJKOFBZLMB-KRUPMZGUSA-N. The full InChI is InChI=1S/C25H40O5/c1-15-8-9-20-19(21(15)23(28)29-14-18(13-26)30-17(3)27)12-16(2)22-24(4,5)10-7-11-25(20,22)6/h8-9,15-16,18-22,26H,7,10-14H2,1-6H3/t15?,16-,18-,19?,20?,21-,22?,25-/m0/s1.
What are the key properties of [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4bS,9S)-2,4b,8,8,9-pentamethyl-1,2,4a,5,6,7,8a,9,10,10a-decahydrophenanthrene-1-carboxylate?
[(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4bS,9S)-2,4b,8,8,9-pentamethyl-1,2,4a,5,6,7,8a,9,10,10a-decahydrophenanthrene-1-carboxylate has a molecular weight of 420.59 g/mol, XLogP of 4.38, 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,4bS,9S)-2,4b,8,8,9-pentamethyl-1,2,4a,5,6,7,8a,9,10,10a-decahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 163051173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).