[(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-acetyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,14a-decahydro-1H-picen-3-yl] acetate

C33H48O4 — CID 71677495

IUPAC[(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-acetyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,14a-decahydro-1H-picen-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4C5=C[C@@](C)(C(C)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C33H48O4/c1-20(34)30(6)15-14-29(5)16-17-32(8)22(23(29)19-30)18-24(36)27-31(7)12-11-26(37-21(2)35)28(3,4)25(31)10-13-33(27,32)9/h18-19,25-27H,10-17H2,1-9H3/t25-,26-,27+,29+,30-,31-,32+,33+/m0/s1
InChIKeyGQRQZNMQLIJPFY-ICIHAQMGSA-N
MW508.74 g/mol
LogP7.41
Rot. Bonds2

About [(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-acetyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,14a-decahydro-1H-picen-3-yl] acetate

[(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-acetyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,14a-decahydro-1H-picen-3-yl] acetate (PubChem CID 71677495) has the molecular formula C33H48O4 and a molecular weight of 508.74 g/mol. Its IUPAC name is [(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-acetyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,14a-decahydro-1H-picen-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-acetyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,14a-decahydro-1H-picen-3-yl] acetate
PubChem CID71677495
Molecular FormulaC33H48O4
Molecular Weight508.74 g/mol
Exact Mass508.36
IUPAC Name[(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-acetyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,14a-decahydro-1H-picen-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4C5=C[C@@](C)(C(C)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C33H48O4/c1-20(34)30(6)15-14-29(5)16-17-32(8)22(23(29)19-30)18-24(36)27-31(7)12-11-26(37-21(2)35)28(3,4)25(31)10-13-33(27,32)9/h18-19,25-27H,10-17H2,1-9H3/t25-,26-,27+,29+,30-,31-,32+,33+/m0/s1
InChIKeyGQRQZNMQLIJPFY-ICIHAQMGSA-N
XLogP7.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-acetyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,14a-decahydro-1H-picen-3-yl] acetate with MolForge

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Related Compounds

(2S,4aS,6aS,6aS,6bR,8aR,10S,12aS)-10-(hydroxymethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-3H-picene-2-carboxylic acid
CID 40815171
(2S,4aS,6aS,6bR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 45024399
(2S,4aS,6aS,6aS,6bR,8aR,10S,12aS,14bS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 40884570
[(3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bS)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 45102086
[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbonochloridoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 14822358
[2-[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-2-yl]-2-oxoethyl] acetate
CID 71677526
[(3R,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-[hydroxy(methyl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 87104781
[4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(piperidine-1-carbonyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 4313777
prop-2-enyl (2S,4aS,6aR,6aR,6bR,8aS,10S,12aR,14bS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 94855538
[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[ethoxy(ethyl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 87104712
[(3S,4aR,6aR,6bS,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl] acetate
CID 14137653
[(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(phenylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 94855502

Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-acetyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,14a-decahydro-1H-picen-3-yl] acetate?
The IUPAC name of [(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-acetyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,14a-decahydro-1H-picen-3-yl] acetate (CID 71677495) is [(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-acetyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,14a-decahydro-1H-picen-3-yl] acetate.
What is the SMILES notation for [(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-acetyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,14a-decahydro-1H-picen-3-yl] acetate?
The canonical SMILES for [(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-acetyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,14a-decahydro-1H-picen-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4C5=C[C@@](C)(C(C)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of [(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-acetyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,14a-decahydro-1H-picen-3-yl] acetate?
The InChIKey is GQRQZNMQLIJPFY-ICIHAQMGSA-N. The full InChI is InChI=1S/C33H48O4/c1-20(34)30(6)15-14-29(5)16-17-32(8)22(23(29)19-30)18-24(36)27-31(7)12-11-26(37-21(2)35)28(3,4)25(31)10-13-33(27,32)9/h18-19,25-27H,10-17H2,1-9H3/t25-,26-,27+,29+,30-,31-,32+,33+/m0/s1.
What are the key properties of [(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-acetyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,14a-decahydro-1H-picen-3-yl] acetate?
[(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-acetyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,14a-decahydro-1H-picen-3-yl] acetate has a molecular weight of 508.74 g/mol, XLogP of 7.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-acetyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,14a-decahydro-1H-picen-3-yl] acetate is sourced from PubChem (CID 71677495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).