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

C27H42O4 — CID 66554038

IUPAC[(4aS,4bR,6S,6aR,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-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(C(C)=O)=C[C@@]12C
InChIInChI=1S/C27H42O4/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/h15,19-23,30H,8-14H2,1-7H3/t19-,20-,21-,22+,23-,25-,26-,27+/m0/s1
InChIKeyJBPWKIMADBDSID-QGERINELSA-N
MW430.63 g/mol
LogP5.47
Rot. Bonds2

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

[(4aS,4bR,6S,6aR,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate (PubChem CID 66554038) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is [(4aS,4bR,6S,6aR,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate.

Molecular Properties

Compound Name[(4aS,4bR,6S,6aR,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
PubChem CID66554038
Molecular FormulaC27H42O4
Molecular Weight430.63 g/mol
Exact Mass430.31
IUPAC Name[(4aS,4bR,6S,6aR,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-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(C(C)=O)=C[C@@]12C
InChIInChI=1S/C27H42O4/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/h15,19-23,30H,8-14H2,1-7H3/t19-,20-,21-,22+,23-,25-,26-,27+/m0/s1
InChIKeyJBPWKIMADBDSID-QGERINELSA-N
XLogP5.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(4aS,4bR,6S,6aR,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate?
The IUPAC name of [(4aS,4bR,6S,6aR,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate (CID 66554038) is [(4aS,4bR,6S,6aR,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate.
What is the SMILES notation for [(4aS,4bR,6S,6aR,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate?
The canonical SMILES for [(4aS,4bR,6S,6aR,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-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(C(C)=O)=C[C@@]12C.
What is the InChIKey of [(4aS,4bR,6S,6aR,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate?
The InChIKey is JBPWKIMADBDSID-QGERINELSA-N. The full InChI is InChI=1S/C27H42O4/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/h15,19-23,30H,8-14H2,1-7H3/t19-,20-,21-,22+,23-,25-,26-,27+/m0/s1.
What are the key properties of [(4aS,4bR,6S,6aR,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate?
[(4aS,4bR,6S,6aR,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate has a molecular weight of 430.63 g/mol, XLogP of 5.47, 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,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate is sourced from PubChem (CID 66554038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).