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

C28H40O5 — CID 23425818

IUPAC[(4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-4a,7-diformyl-1,1,6a,10b-tetramethyl-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@@]32C=O)[C@@H]2CC=C(C(C)=O)[C@H](C=O)[C@@]12C
InChIInChI=1S/C28H40O5/c1-17(31)19-8-9-22-26(5)13-10-21-25(3,4)11-7-12-28(21,16-30)23(26)14-24(33-18(2)32)27(22,6)20(19)15-29/h8,15-16,20-24H,7,9-14H2,1-6H3/t20-,21-,22-,23-,24-,26-,27+,28+/m0/s1
InChIKeyYRTZXBPLXPUTPV-GPWSRLOJSA-N
MW456.62 g/mol
LogP5.11
Rot. Bonds4

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

[(4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-4a,7-diformyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate (PubChem CID 23425818) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is [(4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-4a,7-diformyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate.

Molecular Properties

Compound Name[(4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-4a,7-diformyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
PubChem CID23425818
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name[(4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-4a,7-diformyl-1,1,6a,10b-tetramethyl-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@@]32C=O)[C@@H]2CC=C(C(C)=O)[C@H](C=O)[C@@]12C
InChIInChI=1S/C28H40O5/c1-17(31)19-8-9-22-26(5)13-10-21-25(3,4)11-7-12-28(21,16-30)23(26)14-24(33-18(2)32)27(22,6)20(19)15-29/h8,15-16,20-24H,7,9-14H2,1-6H3/t20-,21-,22-,23-,24-,26-,27+,28+/m0/s1
InChIKeyYRTZXBPLXPUTPV-GPWSRLOJSA-N
XLogP5.11
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-4a,7-diformyl-1,1,6a,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 [(4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-4a,7-diformyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate?
The IUPAC name of [(4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-4a,7-diformyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate (CID 23425818) is [(4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-4a,7-diformyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate.
What is the SMILES notation for [(4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-4a,7-diformyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate?
The canonical SMILES for [(4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-4a,7-diformyl-1,1,6a,10b-tetramethyl-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@@]32C=O)[C@@H]2CC=C(C(C)=O)[C@H](C=O)[C@@]12C.
What is the InChIKey of [(4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-4a,7-diformyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate?
The InChIKey is YRTZXBPLXPUTPV-GPWSRLOJSA-N. The full InChI is InChI=1S/C28H40O5/c1-17(31)19-8-9-22-26(5)13-10-21-25(3,4)11-7-12-28(21,16-30)23(26)14-24(33-18(2)32)27(22,6)20(19)15-29/h8,15-16,20-24H,7,9-14H2,1-6H3/t20-,21-,22-,23-,24-,26-,27+,28+/m0/s1.
What are the key properties of [(4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-4a,7-diformyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate?
[(4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-4a,7-diformyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate has a molecular weight of 456.62 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-4a,7-diformyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate is sourced from PubChem (CID 23425818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).