[(4aS,4bR,6S,6aR,8S,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate

C27H44O4 — CID 11059114

IUPAC[(4aS,4bR,6S,6aR,8S,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H]2C[C@H](O)[C@@H](C(C)=O)C[C@]21C
InChIInChI=1S/C27H44O4/c1-16(28)18-15-27(7)21(13-19(18)30)26(6)12-9-20-24(3,4)10-8-11-25(20,5)22(26)14-23(27)31-17(2)29/h18-23,30H,8-15H2,1-7H3/t18-,19+,20+,21+,22-,23+,25+,26+,27-/m1/s1
InChIKeyLFQWXFDEALCMPB-ZYOHVDMJSA-N
MW432.65 g/mol
LogP5.55
Rot. Bonds2

About [(4aS,4bR,6S,6aR,8S,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate

[(4aS,4bR,6S,6aR,8S,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate (PubChem CID 11059114) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is [(4aS,4bR,6S,6aR,8S,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate.

Molecular Properties

Compound Name[(4aS,4bR,6S,6aR,8S,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate
PubChem CID11059114
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name[(4aS,4bR,6S,6aR,8S,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H]2C[C@H](O)[C@@H](C(C)=O)C[C@]21C
InChIInChI=1S/C27H44O4/c1-16(28)18-15-27(7)21(13-19(18)30)26(6)12-9-20-24(3,4)10-8-11-25(20,5)22(26)14-23(27)31-17(2)29/h18-23,30H,8-15H2,1-7H3/t18-,19+,20+,21+,22-,23+,25+,26+,27-/m1/s1
InChIKeyLFQWXFDEALCMPB-ZYOHVDMJSA-N
XLogP5.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aS,4bR,6S,6aR,8S,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4aS,4bR,6S,6aR,8S,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate?
The IUPAC name of [(4aS,4bR,6S,6aR,8S,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate (CID 11059114) is [(4aS,4bR,6S,6aR,8S,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate.
What is the SMILES notation for [(4aS,4bR,6S,6aR,8S,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate?
The canonical SMILES for [(4aS,4bR,6S,6aR,8S,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate is CC(=O)O[C@H]1C[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H]2C[C@H](O)[C@@H](C(C)=O)C[C@]21C.
What is the InChIKey of [(4aS,4bR,6S,6aR,8S,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate?
The InChIKey is LFQWXFDEALCMPB-ZYOHVDMJSA-N. The full InChI is InChI=1S/C27H44O4/c1-16(28)18-15-27(7)21(13-19(18)30)26(6)12-9-20-24(3,4)10-8-11-25(20,5)22(26)14-23(27)31-17(2)29/h18-23,30H,8-15H2,1-7H3/t18-,19+,20+,21+,22-,23+,25+,26+,27-/m1/s1.
What are the key properties of [(4aS,4bR,6S,6aR,8S,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate?
[(4aS,4bR,6S,6aR,8S,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate has a molecular weight of 432.65 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,4bR,6S,6aR,8S,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate is sourced from PubChem (CID 11059114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).