(2S,4aS,6aS,6aS,6bS,8aS,12aS,13R,14bR)-13-methoxy-2,4a,6b,9,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

C30H46O4 — CID 162928576

IUPAC(2S,4aS,6aS,6aS,6bS,8aS,12aS,13R,14bR)-13-methoxy-2,4a,6b,9,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
SMILESCO[C@@H]1C=C2[C@@H](CC[C@@]3(C)CC[C@](C)(C(=O)O)C[C@@H]23)[C@]2(C)CC[C@@H]3C(C)(C)C(=O)CC[C@]3(C)[C@@H]12
InChIInChI=1S/C30H46O4/c1-26(2)22-9-12-29(5)19-8-11-27(3)14-15-28(4,25(32)33)17-20(27)18(19)16-21(34-7)24(29)30(22,6)13-10-23(26)31/h16,19-22,24H,8-15,17H2,1-7H3,(H,32,33)/t19-,20+,21-,22-,24+,27+,28+,29+,30+/m1/s1
InChIKeyDBMGVWIIRGZGPK-ACMGGCBHSA-N
MW470.69 g/mol
LogP6.68
Rot. Bonds2

About (2S,4aS,6aS,6aS,6bS,8aS,12aS,13R,14bR)-13-methoxy-2,4a,6b,9,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

(2S,4aS,6aS,6aS,6bS,8aS,12aS,13R,14bR)-13-methoxy-2,4a,6b,9,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid (PubChem CID 162928576) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (2S,4aS,6aS,6aS,6bS,8aS,12aS,13R,14bR)-13-methoxy-2,4a,6b,9,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4aS,6aS,6aS,6bS,8aS,12aS,13R,14bR)-13-methoxy-2,4a,6b,9,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
PubChem CID162928576
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(2S,4aS,6aS,6aS,6bS,8aS,12aS,13R,14bR)-13-methoxy-2,4a,6b,9,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
SMILESCO[C@@H]1C=C2[C@@H](CC[C@@]3(C)CC[C@](C)(C(=O)O)C[C@@H]23)[C@]2(C)CC[C@@H]3C(C)(C)C(=O)CC[C@]3(C)[C@@H]12
InChIInChI=1S/C30H46O4/c1-26(2)22-9-12-29(5)19-8-11-27(3)14-15-28(4,25(32)33)17-20(27)18(19)16-21(34-7)24(29)30(22,6)13-10-23(26)31/h16,19-22,24H,8-15,17H2,1-7H3,(H,32,33)/t19-,20+,21-,22-,24+,27+,28+,29+,30+/m1/s1
InChIKeyDBMGVWIIRGZGPK-ACMGGCBHSA-N
XLogP6.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,4aS,6aS,6aS,6bS,8aS,12aS,13R,14bR)-13-methoxy-2,4a,6b,9,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4aS,6bS,8aR,12aS)-10-hydroxy-2,4a,6b,9,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylic acid
CID 167110171
[(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
methyl (2R,4aR,6aR,6bR,12aS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 23798188
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide
CID 139485006
10-methoxyimino-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 75072023
methyl (2S,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-2-carboxylate
CID 73055616
methyl (2S)-10-hydroxy-2,4a,6b,9,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylate
CID 142168483
(2S,4aS,6aR,6aS,6bR,10S,12aS)-10,13-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 155223772
(2S,4aS,6aR,6bR,8aR,10S,12aS,14bS)-10,13-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 16745531
(2R,4aR,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-methoxy-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 163030196
(4aS,6aR,6aS,6bR,12aR,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,11-dioxo-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-2-carboxylic acid
CID 70594225
[(3S,4aR,6aS,8aS,11S,12aR,14aS,14bS)-4,4,6a,8a,11,14b-hexamethyl-11-(methylsulfanylcarbamoyl)-14-oxo-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl] acetate
CID 163867346

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aS,6aS,6bS,8aS,12aS,13R,14bR)-13-methoxy-2,4a,6b,9,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid?
The IUPAC name of (2S,4aS,6aS,6aS,6bS,8aS,12aS,13R,14bR)-13-methoxy-2,4a,6b,9,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid (CID 162928576) is (2S,4aS,6aS,6aS,6bS,8aS,12aS,13R,14bR)-13-methoxy-2,4a,6b,9,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid.
What is the SMILES notation for (2S,4aS,6aS,6aS,6bS,8aS,12aS,13R,14bR)-13-methoxy-2,4a,6b,9,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid?
The canonical SMILES for (2S,4aS,6aS,6aS,6bS,8aS,12aS,13R,14bR)-13-methoxy-2,4a,6b,9,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid is CO[C@@H]1C=C2[C@@H](CC[C@@]3(C)CC[C@](C)(C(=O)O)C[C@@H]23)[C@]2(C)CC[C@@H]3C(C)(C)C(=O)CC[C@]3(C)[C@@H]12.
What is the InChIKey of (2S,4aS,6aS,6aS,6bS,8aS,12aS,13R,14bR)-13-methoxy-2,4a,6b,9,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid?
The InChIKey is DBMGVWIIRGZGPK-ACMGGCBHSA-N. The full InChI is InChI=1S/C30H46O4/c1-26(2)22-9-12-29(5)19-8-11-27(3)14-15-28(4,25(32)33)17-20(27)18(19)16-21(34-7)24(29)30(22,6)13-10-23(26)31/h16,19-22,24H,8-15,17H2,1-7H3,(H,32,33)/t19-,20+,21-,22-,24+,27+,28+,29+,30+/m1/s1.
What are the key properties of (2S,4aS,6aS,6aS,6bS,8aS,12aS,13R,14bR)-13-methoxy-2,4a,6b,9,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid?
(2S,4aS,6aS,6aS,6bS,8aS,12aS,13R,14bR)-13-methoxy-2,4a,6b,9,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid has a molecular weight of 470.69 g/mol, XLogP of 6.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aS,6aS,6bS,8aS,12aS,13R,14bR)-13-methoxy-2,4a,6b,9,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid is sourced from PubChem (CID 162928576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).