[(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

C32H50O4 — CID 45102086

IUPAC[(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
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5CC(C)(C)CC[C@]5(C)[C@@H](O)C[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C32H50O4/c1-19(33)36-25-11-12-30(7)23(28(25,4)5)10-13-31(8)26(30)22(34)16-20-21-17-27(2,3)14-15-29(21,6)24(35)18-32(20,31)9/h16,21,23-26,35H,10-15,17-18H2,1-9H3/t21-,23-,24-,25-,26+,29-,30-,31+,32+/m0/s1
InChIKeyNSOAYILZZYCKOT-NAMYGPATSA-N
MW498.75 g/mol
LogP6.89
Rot. Bonds1

About [(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

[(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 (PubChem CID 45102086) has the molecular formula C32H50O4 and a molecular weight of 498.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID45102086
Molecular FormulaC32H50O4
Molecular Weight498.75 g/mol
Exact Mass498.37
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5CC(C)(C)CC[C@]5(C)[C@@H](O)C[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C32H50O4/c1-19(33)36-25-11-12-30(7)23(28(25,4)5)10-13-31(8)26(30)22(34)16-20-21-17-27(2,3)14-15-29(21,6)24(35)18-32(20,31)9/h16,21,23-26,35H,10-15,17-18H2,1-9H3/t21-,23-,24-,25-,26+,29-,30-,31+,32+/m0/s1
InChIKeyNSOAYILZZYCKOT-NAMYGPATSA-N
XLogP6.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

(8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) acetate
CID 75090580
(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,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
(4aR,6aS,6bR,12aS)-10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 146158774
[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-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] hexadecanoate
CID 102276844
[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
10-acetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 4529703
2-[[(3S,6aR,8aR,12aR,14bS)-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]oxycarbonyl]benzoic acid
CID 71028634
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5CC(C)(C)CC[C@]5(C)[C@@H](O)C[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of [(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?
The InChIKey is NSOAYILZZYCKOT-NAMYGPATSA-N. The full InChI is InChI=1S/C32H50O4/c1-19(33)36-25-11-12-30(7)23(28(25,4)5)10-13-31(8)26(30)22(34)16-20-21-17-27(2,3)14-15-29(21,6)24(35)18-32(20,31)9/h16,21,23-26,35H,10-15,17-18H2,1-9H3/t21-,23-,24-,25-,26+,29-,30-,31+,32+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 498.75 g/mol, XLogP of 6.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 45102086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).