(4aR,6aR,6aS,6bS,8aR,12aS)-2,2,6b,9,9,12a-hexamethyl-10,13-dioxo-3,4,5,6,6a,6a,7,8,8a,14,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid

C29H42O4 — CID 10004120

IUPAC(4aR,6aR,6aS,6bS,8aR,12aS)-2,2,6b,9,9,12a-hexamethyl-10,13-dioxo-3,4,5,6,6a,6a,7,8,8a,14,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@@H]3C(CC(=O)[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@@]34C)C2C1
InChIInChI=1S/C29H42O4/c1-25(2)13-14-29(24(32)33)12-7-18-17(19(29)16-25)15-20(30)23-27(18,5)10-8-21-26(3,4)22(31)9-11-28(21,23)6/h9,11,17-19,21,23H,7-8,10,12-16H2,1-6H3,(H,32,33)/t17?,18-,19?,21+,23+,27+,28+,29-/m1/s1
InChIKeyJPYLLQBCCBAHHR-MSCHKKJXSA-N
MW454.65 g/mol
LogP6.09
Rot. Bonds1

About (4aR,6aR,6aS,6bS,8aR,12aS)-2,2,6b,9,9,12a-hexamethyl-10,13-dioxo-3,4,5,6,6a,6a,7,8,8a,14,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid

(4aR,6aR,6aS,6bS,8aR,12aS)-2,2,6b,9,9,12a-hexamethyl-10,13-dioxo-3,4,5,6,6a,6a,7,8,8a,14,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid (PubChem CID 10004120) has the molecular formula C29H42O4 and a molecular weight of 454.65 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bS,8aR,12aS)-2,2,6b,9,9,12a-hexamethyl-10,13-dioxo-3,4,5,6,6a,6a,7,8,8a,14,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

Compound Name(4aR,6aR,6aS,6bS,8aR,12aS)-2,2,6b,9,9,12a-hexamethyl-10,13-dioxo-3,4,5,6,6a,6a,7,8,8a,14,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid
PubChem CID10004120
Molecular FormulaC29H42O4
Molecular Weight454.65 g/mol
Exact Mass454.31
IUPAC Name(4aR,6aR,6aS,6bS,8aR,12aS)-2,2,6b,9,9,12a-hexamethyl-10,13-dioxo-3,4,5,6,6a,6a,7,8,8a,14,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@@H]3C(CC(=O)[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@@]34C)C2C1
InChIInChI=1S/C29H42O4/c1-25(2)13-14-29(24(32)33)12-7-18-17(19(29)16-25)15-20(30)23-27(18,5)10-8-21-26(3,4)22(31)9-11-28(21,23)6/h9,11,17-19,21,23H,7-8,10,12-16H2,1-6H3,(H,32,33)/t17?,18-,19?,21+,23+,27+,28+,29-/m1/s1
InChIKeyJPYLLQBCCBAHHR-MSCHKKJXSA-N
XLogP6.09
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,6aR,6aS,6bS,8aR,12aS)-2,2,6b,9,9,12a-hexamethyl-10,13-dioxo-3,4,5,6,6a,6a,7,8,8a,14,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aS,6bS,8aR,12aS)-2,2,6b,9,9,12a-hexamethyl-10,13-dioxo-3,4,5,6,6a,6a,7,8,8a,14,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid?
The IUPAC name of (4aR,6aR,6aS,6bS,8aR,12aS)-2,2,6b,9,9,12a-hexamethyl-10,13-dioxo-3,4,5,6,6a,6a,7,8,8a,14,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid (CID 10004120) is (4aR,6aR,6aS,6bS,8aR,12aS)-2,2,6b,9,9,12a-hexamethyl-10,13-dioxo-3,4,5,6,6a,6a,7,8,8a,14,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid.
What is the SMILES notation for (4aR,6aR,6aS,6bS,8aR,12aS)-2,2,6b,9,9,12a-hexamethyl-10,13-dioxo-3,4,5,6,6a,6a,7,8,8a,14,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid?
The canonical SMILES for (4aR,6aR,6aS,6bS,8aR,12aS)-2,2,6b,9,9,12a-hexamethyl-10,13-dioxo-3,4,5,6,6a,6a,7,8,8a,14,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@@H]3C(CC(=O)[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@@]34C)C2C1.
What is the InChIKey of (4aR,6aR,6aS,6bS,8aR,12aS)-2,2,6b,9,9,12a-hexamethyl-10,13-dioxo-3,4,5,6,6a,6a,7,8,8a,14,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid?
The InChIKey is JPYLLQBCCBAHHR-MSCHKKJXSA-N. The full InChI is InChI=1S/C29H42O4/c1-25(2)13-14-29(24(32)33)12-7-18-17(19(29)16-25)15-20(30)23-27(18,5)10-8-21-26(3,4)22(31)9-11-28(21,23)6/h9,11,17-19,21,23H,7-8,10,12-16H2,1-6H3,(H,32,33)/t17?,18-,19?,21+,23+,27+,28+,29-/m1/s1.
What are the key properties of (4aR,6aR,6aS,6bS,8aR,12aS)-2,2,6b,9,9,12a-hexamethyl-10,13-dioxo-3,4,5,6,6a,6a,7,8,8a,14,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid?
(4aR,6aR,6aS,6bS,8aR,12aS)-2,2,6b,9,9,12a-hexamethyl-10,13-dioxo-3,4,5,6,6a,6a,7,8,8a,14,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 454.65 g/mol, XLogP of 6.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6aS,6bS,8aR,12aS)-2,2,6b,9,9,12a-hexamethyl-10,13-dioxo-3,4,5,6,6a,6a,7,8,8a,14,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 10004120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).