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

C28H46O4 — CID 163004566

IUPAC[(1S,4aS,6S,6aR,8S,9S,10bR)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate
SMILESCC[C@@]1(C)CCC[C@@]2(C)C1CC[C@]1(C)C2C[C@H](OC(C)=O)[C@]2(C)C[C@H](C(C)=O)[C@@H](O)CC12
InChIInChI=1S/C28H46O4/c1-8-25(4)11-9-12-26(5)21(25)10-13-27(6)22-14-20(31)19(17(2)29)16-28(22,7)24(15-23(26)27)32-18(3)30/h19-24,31H,8-16H2,1-7H3/t19-,20+,21?,22?,23?,24+,25+,26+,27+,28-/m1/s1
InChIKeyQYCIWRABWJCETB-KKLOHIDASA-N
MW446.67 g/mol
LogP5.94
Rot. Bonds3

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

[(1S,4aS,6S,6aR,8S,9S,10bR)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate (PubChem CID 163004566) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is [(1S,4aS,6S,6aR,8S,9S,10bR)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate.

Molecular Properties

Compound Name[(1S,4aS,6S,6aR,8S,9S,10bR)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate
PubChem CID163004566
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name[(1S,4aS,6S,6aR,8S,9S,10bR)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate
SMILESCC[C@@]1(C)CCC[C@@]2(C)C1CC[C@]1(C)C2C[C@H](OC(C)=O)[C@]2(C)C[C@H](C(C)=O)[C@@H](O)CC12
InChIInChI=1S/C28H46O4/c1-8-25(4)11-9-12-26(5)21(25)10-13-27(6)22-14-20(31)19(17(2)29)16-28(22,7)24(15-23(26)27)32-18(3)30/h19-24,31H,8-16H2,1-7H3/t19-,20+,21?,22?,23?,24+,25+,26+,27+,28-/m1/s1
InChIKeyQYCIWRABWJCETB-KKLOHIDASA-N
XLogP5.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,6S,6aR,8S,9S,10bR)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate?
The IUPAC name of [(1S,4aS,6S,6aR,8S,9S,10bR)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate (CID 163004566) is [(1S,4aS,6S,6aR,8S,9S,10bR)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate.
What is the SMILES notation for [(1S,4aS,6S,6aR,8S,9S,10bR)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate?
The canonical SMILES for [(1S,4aS,6S,6aR,8S,9S,10bR)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate is CC[C@@]1(C)CCC[C@@]2(C)C1CC[C@]1(C)C2C[C@H](OC(C)=O)[C@]2(C)C[C@H](C(C)=O)[C@@H](O)CC12.
What is the InChIKey of [(1S,4aS,6S,6aR,8S,9S,10bR)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate?
The InChIKey is QYCIWRABWJCETB-KKLOHIDASA-N. The full InChI is InChI=1S/C28H46O4/c1-8-25(4)11-9-12-26(5)21(25)10-13-27(6)22-14-20(31)19(17(2)29)16-28(22,7)24(15-23(26)27)32-18(3)30/h19-24,31H,8-16H2,1-7H3/t19-,20+,21?,22?,23?,24+,25+,26+,27+,28-/m1/s1.
What are the key properties of [(1S,4aS,6S,6aR,8S,9S,10bR)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate?
[(1S,4aS,6S,6aR,8S,9S,10bR)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate has a molecular weight of 446.67 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,6S,6aR,8S,9S,10bR)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate is sourced from PubChem (CID 163004566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).