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

C25H41ClO5 — CID 163036159

IUPAC[(2S)-2-acetyloxy-3-hydroxypropyl] (1S,2S,4aR,4bR,8aR,10aS)-2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
SMILESCC(=O)O[C@@H](CO)COC(=O)[C@@H]1[C@@]2(C)CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@H]2CC[C@]1(C)Cl
InChIInChI=1S/C25H41ClO5/c1-16(28)31-17(14-27)15-30-21(29)20-24(5)12-8-18-22(2,3)10-7-11-23(18,4)19(24)9-13-25(20,6)26/h17-20,27H,7-15H2,1-6H3/t17-,18+,19+,20+,23+,24-,25-/m0/s1
InChIKeyHKLSBMAZXWJVOL-QVBBAFTESA-N
MW457.05 g/mol
LogP5.11
Rot. Bonds5

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

[(2S)-2-acetyloxy-3-hydroxypropyl] (1S,2S,4aR,4bR,8aR,10aS)-2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate (PubChem CID 163036159) has the molecular formula C25H41ClO5 and a molecular weight of 457.05 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,2S,4aR,4bR,8aR,10aS)-2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-3-hydroxypropyl] (1S,2S,4aR,4bR,8aR,10aS)-2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
PubChem CID163036159
Molecular FormulaC25H41ClO5
Molecular Weight457.05 g/mol
Exact Mass456.26
IUPAC Name[(2S)-2-acetyloxy-3-hydroxypropyl] (1S,2S,4aR,4bR,8aR,10aS)-2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
SMILESCC(=O)O[C@@H](CO)COC(=O)[C@@H]1[C@@]2(C)CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@H]2CC[C@]1(C)Cl
InChIInChI=1S/C25H41ClO5/c1-16(28)31-17(14-27)15-30-21(29)20-24(5)12-8-18-22(2,3)10-7-11-23(18,4)19(24)9-13-25(20,6)26/h17-20,27H,7-15H2,1-6H3/t17-,18+,19+,20+,23+,24-,25-/m0/s1
InChIKeyHKLSBMAZXWJVOL-QVBBAFTESA-N
XLogP5.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.05
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,2S,4aR,4bR,8aR,10aS)-2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,2S,4aR,4bR,8aR,10aS)-2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate?
The IUPAC name of [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,2S,4aR,4bR,8aR,10aS)-2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate (CID 163036159) is [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,2S,4aR,4bR,8aR,10aS)-2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate.
What is the SMILES notation for [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,2S,4aR,4bR,8aR,10aS)-2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate?
The canonical SMILES for [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,2S,4aR,4bR,8aR,10aS)-2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate is CC(=O)O[C@@H](CO)COC(=O)[C@@H]1[C@@]2(C)CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@H]2CC[C@]1(C)Cl.
What is the InChIKey of [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,2S,4aR,4bR,8aR,10aS)-2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate?
The InChIKey is HKLSBMAZXWJVOL-QVBBAFTESA-N. The full InChI is InChI=1S/C25H41ClO5/c1-16(28)31-17(14-27)15-30-21(29)20-24(5)12-8-18-22(2,3)10-7-11-23(18,4)19(24)9-13-25(20,6)26/h17-20,27H,7-15H2,1-6H3/t17-,18+,19+,20+,23+,24-,25-/m0/s1.
What are the key properties of [(2S)-2-acetyloxy-3-hydroxypropyl] (1S,2S,4aR,4bR,8aR,10aS)-2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate?
[(2S)-2-acetyloxy-3-hydroxypropyl] (1S,2S,4aR,4bR,8aR,10aS)-2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate has a molecular weight of 457.05 g/mol, XLogP of 5.11, 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,2S,4aR,4bR,8aR,10aS)-2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 163036159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).