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

C32H52O6 — CID 162925786

IUPAC[(2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3S)-3-hydroxybutanoate
SMILESCC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(C)=O)[C@]4(C)C[C@H](C(C)=O)[C@@H](OC(=O)C[C@H](C)O)C[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C32H52O6/c1-9-29(5)12-10-13-30(6)24(29)11-14-31(7)25-16-23(38-28(36)15-19(2)33)22(20(3)34)18-32(25,8)27(17-26(30)31)37-21(4)35/h19,22-27,33H,9-18H2,1-8H3/t19-,22+,23-,24-,25-,26+,27-,29-,30-,31-,32+/m0/s1
InChIKeyQKFOKOSAVFQACN-XKLZTBEFSA-N
MW532.76 g/mol
LogP6.26
Rot. Bonds6

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

[(2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3S)-3-hydroxybutanoate (PubChem CID 162925786) has the molecular formula C32H52O6 and a molecular weight of 532.76 g/mol. Its IUPAC name is [(2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3S)-3-hydroxybutanoate.

Molecular Properties

Compound Name[(2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3S)-3-hydroxybutanoate
PubChem CID162925786
Molecular FormulaC32H52O6
Molecular Weight532.76 g/mol
Exact Mass532.38
IUPAC Name[(2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3S)-3-hydroxybutanoate
SMILESCC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(C)=O)[C@]4(C)C[C@H](C(C)=O)[C@@H](OC(=O)C[C@H](C)O)C[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C32H52O6/c1-9-29(5)12-10-13-30(6)24(29)11-14-31(7)25-16-23(38-28(36)15-19(2)33)22(20(3)34)18-32(25,8)27(17-26(30)31)37-21(4)35/h19,22-27,33H,9-18H2,1-8H3/t19-,22+,23-,24-,25-,26+,27-,29-,30-,31-,32+/m0/s1
InChIKeyQKFOKOSAVFQACN-XKLZTBEFSA-N
XLogP6.26
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.76
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3S)-3-hydroxybutanoate?
The IUPAC name of [(2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3S)-3-hydroxybutanoate (CID 162925786) is [(2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3S)-3-hydroxybutanoate.
What is the SMILES notation for [(2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3S)-3-hydroxybutanoate?
The canonical SMILES for [(2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3S)-3-hydroxybutanoate is CC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(C)=O)[C@]4(C)C[C@H](C(C)=O)[C@@H](OC(=O)C[C@H](C)O)C[C@H]4[C@]3(C)CC[C@@H]12.
What is the InChIKey of [(2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3S)-3-hydroxybutanoate?
The InChIKey is QKFOKOSAVFQACN-XKLZTBEFSA-N. The full InChI is InChI=1S/C32H52O6/c1-9-29(5)12-10-13-30(6)24(29)11-14-31(7)25-16-23(38-28(36)15-19(2)33)22(20(3)34)18-32(25,8)27(17-26(30)31)37-21(4)35/h19,22-27,33H,9-18H2,1-8H3/t19-,22+,23-,24-,25-,26+,27-,29-,30-,31-,32+/m0/s1.
What are the key properties of [(2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3S)-3-hydroxybutanoate?
[(2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3S)-3-hydroxybutanoate has a molecular weight of 532.76 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3S)-3-hydroxybutanoate is sourced from PubChem (CID 162925786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).