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

C28H44O3 — CID 14395313

IUPAC[(1S,4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1-ethyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
SMILESCC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(C)=O)[C@]4(C)CC(C(C)=O)=CC[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C28H44O3/c1-8-25(4)13-9-14-26(5)21(25)12-15-27(6)22-11-10-20(18(2)29)17-28(22,7)24(16-23(26)27)31-19(3)30/h10,21-24H,8-9,11-17H2,1-7H3/t21-,22-,23+,24-,25-,26-,27-,28+/m0/s1
InChIKeyYZYZCVQQKYLXMA-MRPYZOCESA-N
MW428.66 g/mol
LogP6.89
Rot. Bonds3

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

[(1S,4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1-ethyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate (PubChem CID 14395313) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is [(1S,4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1-ethyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate.

Molecular Properties

Compound Name[(1S,4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1-ethyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
PubChem CID14395313
Molecular FormulaC28H44O3
Molecular Weight428.66 g/mol
Exact Mass428.33
IUPAC Name[(1S,4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1-ethyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
SMILESCC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(C)=O)[C@]4(C)CC(C(C)=O)=CC[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C28H44O3/c1-8-25(4)13-9-14-26(5)21(25)12-15-27(6)22-11-10-20(18(2)29)17-28(22,7)24(16-23(26)27)31-19(3)30/h10,21-24H,8-9,11-17H2,1-7H3/t21-,22-,23+,24-,25-,26-,27-,28+/m0/s1
InChIKeyYZYZCVQQKYLXMA-MRPYZOCESA-N
XLogP6.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1-ethyl-1,4a,6a,10b-tetramethyl-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 [(1S,4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1-ethyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate?
The IUPAC name of [(1S,4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1-ethyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate (CID 14395313) is [(1S,4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1-ethyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate.
What is the SMILES notation for [(1S,4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1-ethyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate?
The canonical SMILES for [(1S,4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1-ethyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate is CC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(C)=O)[C@]4(C)CC(C(C)=O)=CC[C@H]4[C@]3(C)CC[C@@H]12.
What is the InChIKey of [(1S,4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1-ethyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate?
The InChIKey is YZYZCVQQKYLXMA-MRPYZOCESA-N. The full InChI is InChI=1S/C28H44O3/c1-8-25(4)13-9-14-26(5)21(25)12-15-27(6)22-11-10-20(18(2)29)17-28(22,7)24(16-23(26)27)31-19(3)30/h10,21-24H,8-9,11-17H2,1-7H3/t21-,22-,23+,24-,25-,26-,27-,28+/m0/s1.
What are the key properties of [(1S,4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1-ethyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate?
[(1S,4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1-ethyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate has a molecular weight of 428.66 g/mol, XLogP of 6.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1-ethyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate is sourced from PubChem (CID 14395313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).