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

C30H46O5 — CID 122218811

IUPAC[(3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-3-yl] acetate
SMILESCC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(C)=O)[C@]4(C)C=C(C(C)=O)[C@H](OC(C)=O)C[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C30H46O5/c1-9-27(5)12-10-13-28(6)23(27)11-14-29(7)24-15-22(34-19(3)32)21(18(2)31)17-30(24,8)26(16-25(28)29)35-20(4)33/h17,22-26H,9-16H2,1-8H3/t22-,23+,24+,25-,26+,27+,28+,29+,30-/m1/s1
InChIKeyWFJRCOSAKZISLY-QZJJSEBMSA-N
MW486.69 g/mol
LogP6.43
Rot. Bonds4

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

[(3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-3-yl] acetate (PubChem CID 122218811) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is [(3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-3-yl] acetate
PubChem CID122218811
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name[(3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-3-yl] acetate
SMILESCC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(C)=O)[C@]4(C)C=C(C(C)=O)[C@H](OC(C)=O)C[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C30H46O5/c1-9-27(5)12-10-13-28(6)23(27)11-14-29(7)24-15-22(34-19(3)32)21(18(2)31)17-30(24,8)26(16-25(28)29)35-20(4)33/h17,22-26H,9-16H2,1-8H3/t22-,23+,24+,25-,26+,27+,28+,29+,30-/m1/s1
InChIKeyWFJRCOSAKZISLY-QZJJSEBMSA-N
XLogP6.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-3-yl] acetate?
The IUPAC name of [(3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-3-yl] acetate (CID 122218811) is [(3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-3-yl] acetate.
What is the SMILES notation for [(3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-3-yl] acetate?
The canonical SMILES for [(3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-3-yl] acetate is CC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(C)=O)[C@]4(C)C=C(C(C)=O)[C@H](OC(C)=O)C[C@H]4[C@]3(C)CC[C@@H]12.
What is the InChIKey of [(3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-3-yl] acetate?
The InChIKey is WFJRCOSAKZISLY-QZJJSEBMSA-N. The full InChI is InChI=1S/C30H46O5/c1-9-27(5)12-10-13-28(6)23(27)11-14-29(7)24-15-22(34-19(3)32)21(18(2)31)17-30(24,8)26(16-25(28)29)35-20(4)33/h17,22-26H,9-16H2,1-8H3/t22-,23+,24+,25-,26+,27+,28+,29+,30-/m1/s1.
What are the key properties of [(3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-3-yl] acetate?
[(3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-3-yl] acetate has a molecular weight of 486.69 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-3-yl] acetate is sourced from PubChem (CID 122218811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).