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

C27H42O3 — CID 122218812

IUPAC[(4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,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]2CC=C(C(C)=O)C[C@]21C
InChIInChI=1S/C27H42O3/c1-17(28)19-9-10-21-26(6)14-11-20-24(3,4)12-8-13-25(20,5)22(26)15-23(30-18(2)29)27(21,7)16-19/h9,20-23H,8,10-16H2,1-7H3/t20-,21-,22+,23-,25-,26-,27+/m0/s1
InChIKeyCQHNAARWYPDXEO-NXQORITBSA-N
MW414.63 g/mol
LogP6.50
Rot. Bonds2

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

[(4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate (PubChem CID 122218812) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is [(4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate.

Molecular Properties

Compound Name[(4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
PubChem CID122218812
Molecular FormulaC27H42O3
Molecular Weight414.63 g/mol
Exact Mass414.31
IUPAC Name[(4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,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]2CC=C(C(C)=O)C[C@]21C
InChIInChI=1S/C27H42O3/c1-17(28)19-9-10-21-26(6)14-11-20-24(3,4)12-8-13-25(20,5)22(26)15-23(30-18(2)29)27(21,7)16-19/h9,20-23H,8,10-16H2,1-7H3/t20-,21-,22+,23-,25-,26-,27+/m0/s1
InChIKeyCQHNAARWYPDXEO-NXQORITBSA-N
XLogP6.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,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,10aS,10bR,12aS)-8-acetyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate?
The IUPAC name of [(4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate (CID 122218812) is [(4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate.
What is the SMILES notation for [(4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate?
The canonical SMILES for [(4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,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]2CC=C(C(C)=O)C[C@]21C.
What is the InChIKey of [(4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate?
The InChIKey is CQHNAARWYPDXEO-NXQORITBSA-N. The full InChI is InChI=1S/C27H42O3/c1-17(28)19-9-10-21-26(6)14-11-20-24(3,4)12-8-13-25(20,5)22(26)15-23(30-18(2)29)27(21,7)16-19/h9,20-23H,8,10-16H2,1-7H3/t20-,21-,22+,23-,25-,26-,27+/m0/s1.
What are the key properties of [(4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate?
[(4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate has a molecular weight of 414.63 g/mol, XLogP of 6.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate is sourced from PubChem (CID 122218812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).