(2R,4aS,6aS,6bS,14aS,14bS)-2,4a,6a,6b,9,14a-hexamethyl-10,11-dioxo-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylic acid

C29H36O4 — CID 76764368

IUPAC(2R,4aS,6aS,6bS,14aS,14bS)-2,4a,6a,6b,9,14a-hexamethyl-10,11-dioxo-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylic acid
SMILESCC1=C2C=C[C@]3(C)C(=CC[C@@]4(C)[C@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]43C)C2=CC(=O)C1=O
InChIInChI=1S/C29H36O4/c1-17-18-7-9-27(4)20(19(18)15-21(30)23(17)31)8-10-28(5)22-16-26(3,24(32)33)12-11-25(22,2)13-14-29(27,28)6/h7-9,15,22H,10-14,16H2,1-6H3,(H,32,33)/t22-,25+,26+,27+,28-,29+/m0/s1
InChIKeyLOQUYCNWTOCMPN-INQIZSKWSA-N
MW448.60 g/mol
LogP5.99
Rot. Bonds1

About (2R,4aS,6aS,6bS,14aS,14bS)-2,4a,6a,6b,9,14a-hexamethyl-10,11-dioxo-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylic acid

(2R,4aS,6aS,6bS,14aS,14bS)-2,4a,6a,6b,9,14a-hexamethyl-10,11-dioxo-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylic acid (PubChem CID 76764368) has the molecular formula C29H36O4 and a molecular weight of 448.60 g/mol. Its IUPAC name is (2R,4aS,6aS,6bS,14aS,14bS)-2,4a,6a,6b,9,14a-hexamethyl-10,11-dioxo-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4aS,6aS,6bS,14aS,14bS)-2,4a,6a,6b,9,14a-hexamethyl-10,11-dioxo-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylic acid
PubChem CID76764368
Molecular FormulaC29H36O4
Molecular Weight448.60 g/mol
Exact Mass448.26
IUPAC Name(2R,4aS,6aS,6bS,14aS,14bS)-2,4a,6a,6b,9,14a-hexamethyl-10,11-dioxo-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylic acid
SMILESCC1=C2C=C[C@]3(C)C(=CC[C@@]4(C)[C@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]43C)C2=CC(=O)C1=O
InChIInChI=1S/C29H36O4/c1-17-18-7-9-27(4)20(19(18)15-21(30)23(17)31)8-10-28(5)22-16-26(3,24(32)33)12-11-25(22,2)13-14-29(27,28)6/h7-9,15,22H,10-14,16H2,1-6H3,(H,32,33)/t22-,25+,26+,27+,28-,29+/m0/s1
InChIKeyLOQUYCNWTOCMPN-INQIZSKWSA-N
XLogP5.99
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2R,4aS,6aS,6bS,14aS,14bS)-2,4a,6a,6b,9,14a-hexamethyl-10,11-dioxo-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylic acid with MolForge

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Related Compounds

(2R,4aS,6aS,6bS,14aS,14bR)-2,4a,6a,6b,9,14a-hexamethyl-10,11-dioxo-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylic acid
CID 56958609
methyl 10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate
CID 163084565
methyl (2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate
CID 15720151
10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 4274774
(2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid
CID 129067073
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,N,2,4a,6a,6a,9,14a-octamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide;N-methylmethanamine;hydrochloride
CID 158354174
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2R,4aS,6aR,6aS,9R,14aS,14bR)-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;methane
CID 167561795
(2R,4aS,6aR,6aR,6bS,8aR,12aR,14aS,14bR)-8a-formyl-2,4a,6a,6a,9,10,14a-heptamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 162870977
(2S,4aS,6aR,6aR,6bS,8aR,12aS,14aS,14bR)-8a-formyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 163014033
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-propan-2-yl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 25197171
(2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-(2-oxopropylimino)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 167652990
N-[(14S,15S,18S,21R,23R,24S)-10,14,15,18,21,24-hexamethyl-5,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-1(26),2,4,6,8,10,12-heptaen-21-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 163196409

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aS,6bS,14aS,14bS)-2,4a,6a,6b,9,14a-hexamethyl-10,11-dioxo-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylic acid?
The IUPAC name of (2R,4aS,6aS,6bS,14aS,14bS)-2,4a,6a,6b,9,14a-hexamethyl-10,11-dioxo-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylic acid (CID 76764368) is (2R,4aS,6aS,6bS,14aS,14bS)-2,4a,6a,6b,9,14a-hexamethyl-10,11-dioxo-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylic acid.
What is the SMILES notation for (2R,4aS,6aS,6bS,14aS,14bS)-2,4a,6a,6b,9,14a-hexamethyl-10,11-dioxo-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylic acid?
The canonical SMILES for (2R,4aS,6aS,6bS,14aS,14bS)-2,4a,6a,6b,9,14a-hexamethyl-10,11-dioxo-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylic acid is CC1=C2C=C[C@]3(C)C(=CC[C@@]4(C)[C@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]43C)C2=CC(=O)C1=O.
What is the InChIKey of (2R,4aS,6aS,6bS,14aS,14bS)-2,4a,6a,6b,9,14a-hexamethyl-10,11-dioxo-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylic acid?
The InChIKey is LOQUYCNWTOCMPN-INQIZSKWSA-N. The full InChI is InChI=1S/C29H36O4/c1-17-18-7-9-27(4)20(19(18)15-21(30)23(17)31)8-10-28(5)22-16-26(3,24(32)33)12-11-25(22,2)13-14-29(27,28)6/h7-9,15,22H,10-14,16H2,1-6H3,(H,32,33)/t22-,25+,26+,27+,28-,29+/m0/s1.
What are the key properties of (2R,4aS,6aS,6bS,14aS,14bS)-2,4a,6a,6b,9,14a-hexamethyl-10,11-dioxo-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylic acid?
(2R,4aS,6aS,6bS,14aS,14bS)-2,4a,6a,6b,9,14a-hexamethyl-10,11-dioxo-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylic acid has a molecular weight of 448.60 g/mol, XLogP of 5.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aS,6bS,14aS,14bS)-2,4a,6a,6b,9,14a-hexamethyl-10,11-dioxo-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 76764368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).