[(3R,4R,4aS,6aS,6aS,6bR,8aS,10R,12aR,14aS,14bS)-10-acetyloxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate

C34H56O4 — CID 163011513

IUPAC[(3R,4R,4aS,6aS,6aS,6bR,8aS,10R,12aR,14aS,14bS)-10-acetyloxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@H]2[C@](C)(CC[C@H]3[C@@]2(C)CC[C@@]2(C)[C@@H]4CC(C)(C)[C@H](OC(C)=O)C[C@]4(C)CC[C@]32C)[C@H]1C
InChIInChI=1S/C34H56O4/c1-21-24(37-22(2)35)11-12-25-31(21,7)14-13-26-32(25,8)16-18-34(10)27-19-29(4,5)28(38-23(3)36)20-30(27,6)15-17-33(26,34)9/h21,24-28H,11-20H2,1-10H3/t21-,24+,25+,26-,27+,28+,30-,31+,32-,33+,34-/m0/s1
InChIKeyXFQRSENHJSWRIO-HAINMXBRSA-N
MW528.82 g/mol
LogP8.36
Rot. Bonds2

About [(3R,4R,4aS,6aS,6aS,6bR,8aS,10R,12aR,14aS,14bS)-10-acetyloxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate

[(3R,4R,4aS,6aS,6aS,6bR,8aS,10R,12aR,14aS,14bS)-10-acetyloxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate (PubChem CID 163011513) has the molecular formula C34H56O4 and a molecular weight of 528.82 g/mol. Its IUPAC name is [(3R,4R,4aS,6aS,6aS,6bR,8aS,10R,12aR,14aS,14bS)-10-acetyloxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,4aS,6aS,6aS,6bR,8aS,10R,12aR,14aS,14bS)-10-acetyloxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate
PubChem CID163011513
Molecular FormulaC34H56O4
Molecular Weight528.82 g/mol
Exact Mass528.42
IUPAC Name[(3R,4R,4aS,6aS,6aS,6bR,8aS,10R,12aR,14aS,14bS)-10-acetyloxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@H]2[C@](C)(CC[C@H]3[C@@]2(C)CC[C@@]2(C)[C@@H]4CC(C)(C)[C@H](OC(C)=O)C[C@]4(C)CC[C@]32C)[C@H]1C
InChIInChI=1S/C34H56O4/c1-21-24(37-22(2)35)11-12-25-31(21,7)14-13-26-32(25,8)16-18-34(10)27-19-29(4,5)28(38-23(3)36)20-30(27,6)15-17-33(26,34)9/h21,24-28H,11-20H2,1-10H3/t21-,24+,25+,26-,27+,28+,30-,31+,32-,33+,34-/m0/s1
InChIKeyXFQRSENHJSWRIO-HAINMXBRSA-N
XLogP8.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.82
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,4R,4aS,6aS,6aS,6bR,8aS,10R,12aR,14aS,14bS)-10-acetyloxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,4aS,6aS,6aS,6bR,8aS,10R,12aR,14aS,14bS)-10-acetyloxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate?
The IUPAC name of [(3R,4R,4aS,6aS,6aS,6bR,8aS,10R,12aR,14aS,14bS)-10-acetyloxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate (CID 163011513) is [(3R,4R,4aS,6aS,6aS,6bR,8aS,10R,12aR,14aS,14bS)-10-acetyloxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate.
What is the SMILES notation for [(3R,4R,4aS,6aS,6aS,6bR,8aS,10R,12aR,14aS,14bS)-10-acetyloxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate?
The canonical SMILES for [(3R,4R,4aS,6aS,6aS,6bR,8aS,10R,12aR,14aS,14bS)-10-acetyloxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@H]2[C@](C)(CC[C@H]3[C@@]2(C)CC[C@@]2(C)[C@@H]4CC(C)(C)[C@H](OC(C)=O)C[C@]4(C)CC[C@]32C)[C@H]1C.
What is the InChIKey of [(3R,4R,4aS,6aS,6aS,6bR,8aS,10R,12aR,14aS,14bS)-10-acetyloxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate?
The InChIKey is XFQRSENHJSWRIO-HAINMXBRSA-N. The full InChI is InChI=1S/C34H56O4/c1-21-24(37-22(2)35)11-12-25-31(21,7)14-13-26-32(25,8)16-18-34(10)27-19-29(4,5)28(38-23(3)36)20-30(27,6)15-17-33(26,34)9/h21,24-28H,11-20H2,1-10H3/t21-,24+,25+,26-,27+,28+,30-,31+,32-,33+,34-/m0/s1.
What are the key properties of [(3R,4R,4aS,6aS,6aS,6bR,8aS,10R,12aR,14aS,14bS)-10-acetyloxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate?
[(3R,4R,4aS,6aS,6aS,6bR,8aS,10R,12aR,14aS,14bS)-10-acetyloxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate has a molecular weight of 528.82 g/mol, XLogP of 8.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,4aS,6aS,6aS,6bR,8aS,10R,12aR,14aS,14bS)-10-acetyloxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate is sourced from PubChem (CID 163011513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).