[(1R,3R,4aS,6aR,6bS,8aR,11R,12S,12aS,14R,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate

C32H52O4 — CID 10767724

IUPAC[(1R,3R,4aS,6aR,6bS,8aR,11R,12S,12aS,14R,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](O)[C@]2(C)[C@H]3[C@H](O)C=C4[C@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C32H52O4/c1-18-10-12-29(6)14-15-30(7)21(26(29)19(18)2)16-22(34)27-31(30,8)13-11-23-28(4,5)25(36-20(3)33)17-24(35)32(23,27)9/h16,18-19,22-27,34-35H,10-15,17H2,1-9H3/t18-,19+,22-,23+,24-,25-,26-,27+,29-,30-,31-,32-/m1/s1
InChIKeyPWHYTLPFYVEITP-JAPWUBEZSA-N
MW500.76 g/mol
LogP6.54
Rot. Bonds1

About [(1R,3R,4aS,6aR,6bS,8aR,11R,12S,12aS,14R,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate

[(1R,3R,4aS,6aR,6bS,8aR,11R,12S,12aS,14R,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate (PubChem CID 10767724) has the molecular formula C32H52O4 and a molecular weight of 500.76 g/mol. Its IUPAC name is [(1R,3R,4aS,6aR,6bS,8aR,11R,12S,12aS,14R,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,4aS,6aR,6bS,8aR,11R,12S,12aS,14R,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
PubChem CID10767724
Molecular FormulaC32H52O4
Molecular Weight500.76 g/mol
Exact Mass500.39
IUPAC Name[(1R,3R,4aS,6aR,6bS,8aR,11R,12S,12aS,14R,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](O)[C@]2(C)[C@H]3[C@H](O)C=C4[C@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C32H52O4/c1-18-10-12-29(6)14-15-30(7)21(26(29)19(18)2)16-22(34)27-31(30,8)13-11-23-28(4,5)25(36-20(3)33)17-24(35)32(23,27)9/h16,18-19,22-27,34-35H,10-15,17H2,1-9H3/t18-,19+,22-,23+,24-,25-,26-,27+,29-,30-,31-,32-/m1/s1
InChIKeyPWHYTLPFYVEITP-JAPWUBEZSA-N
XLogP6.54
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.76
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,3R,4aS,6aR,6bS,8aR,11R,12S,12aS,14R,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate with MolForge

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Related Compounds

[(1R,3S,4aR,6aR,6bS,8aR,12aR,14R,14aR,14bS)-1,14-dihydroxy-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 162989001
(14-hydroperoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) acetate
CID 76806424
[(4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 154790355
[(3R,4aR,6aR,6bR,8aS,11R,12R,12aR,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 162999315
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
CID 102509764
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14R,14aR,14bS)-3-acetyloxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
CID 101408354
[(1R,3S,4aS,6aR,6bS,8aR,12aR,14S,14aS,14bS)-1,14-dihydroxy-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] hexadecanoate
CID 162852125
(1,2,11,14-tetrahydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) acetate
CID 162923021
14-methoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
CID 75069345
[(1S,2R,4aR,6aR,6aS,6bR,8aR,12aS,13S,14bR)-1,2,4a,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-13-yl] acetate
CID 162893200
[(6aR,6bS,8aR,14R,14bS)-14-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 58503117
[(1S,2R,3R,6aR,6bS,8aR,11R,12S,14bS)-1,2-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
CID 22298367

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4aS,6aR,6bS,8aR,11R,12S,12aS,14R,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate?
The IUPAC name of [(1R,3R,4aS,6aR,6bS,8aR,11R,12S,12aS,14R,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate (CID 10767724) is [(1R,3R,4aS,6aR,6bS,8aR,11R,12S,12aS,14R,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate.
What is the SMILES notation for [(1R,3R,4aS,6aR,6bS,8aR,11R,12S,12aS,14R,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate?
The canonical SMILES for [(1R,3R,4aS,6aR,6bS,8aR,11R,12S,12aS,14R,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate is CC(=O)O[C@@H]1C[C@@H](O)[C@]2(C)[C@H]3[C@H](O)C=C4[C@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of [(1R,3R,4aS,6aR,6bS,8aR,11R,12S,12aS,14R,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate?
The InChIKey is PWHYTLPFYVEITP-JAPWUBEZSA-N. The full InChI is InChI=1S/C32H52O4/c1-18-10-12-29(6)14-15-30(7)21(26(29)19(18)2)16-22(34)27-31(30,8)13-11-23-28(4,5)25(36-20(3)33)17-24(35)32(23,27)9/h16,18-19,22-27,34-35H,10-15,17H2,1-9H3/t18-,19+,22-,23+,24-,25-,26-,27+,29-,30-,31-,32-/m1/s1.
What are the key properties of [(1R,3R,4aS,6aR,6bS,8aR,11R,12S,12aS,14R,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate?
[(1R,3R,4aS,6aR,6bS,8aR,11R,12S,12aS,14R,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate has a molecular weight of 500.76 g/mol, XLogP of 6.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4aS,6aR,6bS,8aR,11R,12S,12aS,14R,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate is sourced from PubChem (CID 10767724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).