(2E,4aR,6aR,6bR,12aS,14aR,14bR)-8a-hydroxy-2-(hydroxymethylidene)-4,4,6a,6b,11,11,12a,14b-octamethyl-1,4a,5,6,6a,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione

C31H48O4 — CID 163688236

IUPAC(2E,4aR,6aR,6bR,12aS,14aR,14bR)-8a-hydroxy-2-(hydroxymethylidene)-4,4,6a,6b,11,11,12a,14b-octamethyl-1,4a,5,6,6a,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione
SMILESCC1(C)CCC2(O)CC[C@]3(C)C(C(=O)C[C@@H]4[C@@]5(C)C/C(=C\O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@]2(C)C1
InChIInChI=1S/C31H48O4/c1-25(2)11-13-31(35)14-12-29(7)23(30(31,8)18-25)20(33)15-22-27(5)16-19(17-32)24(34)26(3,4)21(27)9-10-28(22,29)6/h17,21-23,32,35H,9-16,18H2,1-8H3/b19-17+/t21-,22+,23?,27-,28+,29+,30-,31?/m0/s1
InChIKeyJQSOBMOUNBCSQY-SOMVORPISA-N
MW484.72 g/mol
LogP6.80
Rot. Bonds

About (2E,4aR,6aR,6bR,12aS,14aR,14bR)-8a-hydroxy-2-(hydroxymethylidene)-4,4,6a,6b,11,11,12a,14b-octamethyl-1,4a,5,6,6a,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione

(2E,4aR,6aR,6bR,12aS,14aR,14bR)-8a-hydroxy-2-(hydroxymethylidene)-4,4,6a,6b,11,11,12a,14b-octamethyl-1,4a,5,6,6a,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione (PubChem CID 163688236) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is (2E,4aR,6aR,6bR,12aS,14aR,14bR)-8a-hydroxy-2-(hydroxymethylidene)-4,4,6a,6b,11,11,12a,14b-octamethyl-1,4a,5,6,6a,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione.

Molecular Properties

Compound Name(2E,4aR,6aR,6bR,12aS,14aR,14bR)-8a-hydroxy-2-(hydroxymethylidene)-4,4,6a,6b,11,11,12a,14b-octamethyl-1,4a,5,6,6a,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione
PubChem CID163688236
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Name(2E,4aR,6aR,6bR,12aS,14aR,14bR)-8a-hydroxy-2-(hydroxymethylidene)-4,4,6a,6b,11,11,12a,14b-octamethyl-1,4a,5,6,6a,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione
SMILESCC1(C)CCC2(O)CC[C@]3(C)C(C(=O)C[C@@H]4[C@@]5(C)C/C(=C\O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@]2(C)C1
InChIInChI=1S/C31H48O4/c1-25(2)11-13-31(35)14-12-29(7)23(30(31,8)18-25)20(33)15-22-27(5)16-19(17-32)24(34)26(3,4)21(27)9-10-28(22,29)6/h17,21-23,32,35H,9-16,18H2,1-8H3/b19-17+/t21-,22+,23?,27-,28+,29+,30-,31?/m0/s1
InChIKeyJQSOBMOUNBCSQY-SOMVORPISA-N
XLogP6.80
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E,4aR,6aR,6bR,12aS,14aR,14bR)-8a-hydroxy-2-(hydroxymethylidene)-4,4,6a,6b,11,11,12a,14b-octamethyl-1,4a,5,6,6a,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione with MolForge

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Related Compounds

methyl (4aS,6aR,6aR,6bR,8aR,11E,12aR,14aR,14bS)-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,12,13,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 58458427
2-[(4aR,6aR,6aR,6bR,8aR,11Z,12aR,14R)-14-hydroxy-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydropicen-4a-yl]acetic acid
CID 89429224
methyl (4aS,6aS,6aS,6bR,8aS,11Z,12aR,14bS)-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate
CID 97311756
(4aS,6aR,6aS,6bR,8aR,12aS,14bR)-11-(hydroxymethylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid
CID 70531868
(2S,4aS,6aR,6aS,6bR,8aR,11Z,12aS,14bR)-11-(hydroxymethylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid
CID 162534221
(1S,4S,5R,8R,11Z,13R,14R,16R,17S,18R,19S,20R)-16-fluoro-11-(hydroxymethylidene)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione
CID 66556853
(1S,2R,4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-11-(hydroxymethylidene)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 71454700
(3S,8R,10R,14R,17R)-17-amino-3-hydroxy-4,4,8,10,14,17-hexamethyl-2,3,5,6,7,9,11,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-one
CID 142351133
(6bS)-8a-hydroxy-6a,12a-diiodo-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione
CID 143880849
(4aR,6aR,6aR,6bR,12aS,14aR,14bR)-8a-ethenyl-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carbonitrile
CID 163617127
[(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicen-4a-yl] formate;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-hydroxy-2-(hydroxymethylidene)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-3,13-dione;(3S,4aR,6aS,6aS,6bR,8aR,12aS,13R,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,11,11,14b-hexamethyl-2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,13,14,14a-hexadecahydro-1H-picene-3,13-diol;[(4aS,6aR,6aR,6bR,8aR,10S,12aR,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicen-4a-yl] formate;(4aS,6aR,6aR,6bR,8aR,10S,12aR,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carbaldehyde
CID 162096549
methyl (4aS,6aR,6bS,11Z,12aS,14aR,14bS)-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 163594809

Frequently Asked Questions

What is the IUPAC name of (2E,4aR,6aR,6bR,12aS,14aR,14bR)-8a-hydroxy-2-(hydroxymethylidene)-4,4,6a,6b,11,11,12a,14b-octamethyl-1,4a,5,6,6a,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione?
The IUPAC name of (2E,4aR,6aR,6bR,12aS,14aR,14bR)-8a-hydroxy-2-(hydroxymethylidene)-4,4,6a,6b,11,11,12a,14b-octamethyl-1,4a,5,6,6a,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione (CID 163688236) is (2E,4aR,6aR,6bR,12aS,14aR,14bR)-8a-hydroxy-2-(hydroxymethylidene)-4,4,6a,6b,11,11,12a,14b-octamethyl-1,4a,5,6,6a,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione.
What is the SMILES notation for (2E,4aR,6aR,6bR,12aS,14aR,14bR)-8a-hydroxy-2-(hydroxymethylidene)-4,4,6a,6b,11,11,12a,14b-octamethyl-1,4a,5,6,6a,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione?
The canonical SMILES for (2E,4aR,6aR,6bR,12aS,14aR,14bR)-8a-hydroxy-2-(hydroxymethylidene)-4,4,6a,6b,11,11,12a,14b-octamethyl-1,4a,5,6,6a,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione is CC1(C)CCC2(O)CC[C@]3(C)C(C(=O)C[C@@H]4[C@@]5(C)C/C(=C\O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@]2(C)C1.
What is the InChIKey of (2E,4aR,6aR,6bR,12aS,14aR,14bR)-8a-hydroxy-2-(hydroxymethylidene)-4,4,6a,6b,11,11,12a,14b-octamethyl-1,4a,5,6,6a,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione?
The InChIKey is JQSOBMOUNBCSQY-SOMVORPISA-N. The full InChI is InChI=1S/C31H48O4/c1-25(2)11-13-31(35)14-12-29(7)23(30(31,8)18-25)20(33)15-22-27(5)16-19(17-32)24(34)26(3,4)21(27)9-10-28(22,29)6/h17,21-23,32,35H,9-16,18H2,1-8H3/b19-17+/t21-,22+,23?,27-,28+,29+,30-,31?/m0/s1.
What are the key properties of (2E,4aR,6aR,6bR,12aS,14aR,14bR)-8a-hydroxy-2-(hydroxymethylidene)-4,4,6a,6b,11,11,12a,14b-octamethyl-1,4a,5,6,6a,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione?
(2E,4aR,6aR,6bR,12aS,14aR,14bR)-8a-hydroxy-2-(hydroxymethylidene)-4,4,6a,6b,11,11,12a,14b-octamethyl-1,4a,5,6,6a,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione has a molecular weight of 484.72 g/mol, XLogP of 6.80, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4aR,6aR,6bR,12aS,14aR,14bR)-8a-hydroxy-2-(hydroxymethylidene)-4,4,6a,6b,11,11,12a,14b-octamethyl-1,4a,5,6,6a,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione is sourced from PubChem (CID 163688236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).