(4aS,6aR,6bS,8aS,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid

C29H42O4 — CID 70808130

IUPAC(4aS,6aR,6bS,8aS,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid
SMILESC[C@@H]1C(=O)CC[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C29H42O4/c1-17-18-7-10-27(5)22(26(18,4)9-8-20(17)30)15-21(31)23-19-16-25(2,3)11-13-29(19,24(32)33)14-12-28(23,27)6/h15,17-19,23H,7-14,16H2,1-6H3,(H,32,33)/t17-,18-,19-,23-,26-,27+,28+,29-/m0/s1
InChIKeyRGTSVNPJPABAGF-QSUKNTSOSA-N
MW454.65 g/mol
LogP6.23
Rot. Bonds1

About (4aS,6aR,6bS,8aS,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid

(4aS,6aR,6bS,8aS,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid (PubChem CID 70808130) has the molecular formula C29H42O4 and a molecular weight of 454.65 g/mol. Its IUPAC name is (4aS,6aR,6bS,8aS,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,6aR,6bS,8aS,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid
PubChem CID70808130
Molecular FormulaC29H42O4
Molecular Weight454.65 g/mol
Exact Mass454.31
IUPAC Name(4aS,6aR,6bS,8aS,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid
SMILESC[C@@H]1C(=O)CC[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C29H42O4/c1-17-18-7-10-27(5)22(26(18,4)9-8-20(17)30)15-21(31)23-19-16-25(2,3)11-13-29(19,24(32)33)14-12-28(23,27)6/h15,17-19,23H,7-14,16H2,1-6H3,(H,32,33)/t17-,18-,19-,23-,26-,27+,28+,29-/m0/s1
InChIKeyRGTSVNPJPABAGF-QSUKNTSOSA-N
XLogP6.23
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 ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,6aR,6bS,8aS,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid with MolForge

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Related Compounds

methyl (4aS,6aR,6bS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 138567976
ethyl 3-[(4aR,6aR,6bS,8aS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picen-4a-yl]propanoate
CID 70812027
(6aR)-10-cyclopropylidene-2,2,6a,6b,9,12a-hexamethyl-14-oxo-11-propyl-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylic acid
CID 143680983
(6aR,6bS,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid
CID 59975547
dimethyl (4S,4aS,6aR,6aS,6bR,8aS,12aS,14bS)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-2,4,4a,5,6,6a,7,8,9,10,12,12a-dodecahydro-1H-picene-2,8a-dicarboxylate
CID 70808184
(1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid
CID 90085290
methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylidene-14-oxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate
CID 88988450
methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-10-hydroxyimino-9-(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-14-oxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 126733224
methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-9-(acetyloxymethyl)-2,2,6a,6b,12a-pentamethyl-10-methylidene-14-oxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 88988548
methyl (1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylate
CID 70808127
[(4R,6aR,6aS,6bR,8aS,12aS,14bS)-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicen-4-yl]methyl-methoxyazanide
CID 163978114
(1S,2R,5S,10S,11R,15S,22R)-22-(acetyloxymethyl)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid
CID 126733253

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6bS,8aS,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid?
The IUPAC name of (4aS,6aR,6bS,8aS,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid (CID 70808130) is (4aS,6aR,6bS,8aS,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid.
What is the SMILES notation for (4aS,6aR,6bS,8aS,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid?
The canonical SMILES for (4aS,6aR,6bS,8aS,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid is C[C@@H]1C(=O)CC[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (4aS,6aR,6bS,8aS,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid?
The InChIKey is RGTSVNPJPABAGF-QSUKNTSOSA-N. The full InChI is InChI=1S/C29H42O4/c1-17-18-7-10-27(5)22(26(18,4)9-8-20(17)30)15-21(31)23-19-16-25(2,3)11-13-29(19,24(32)33)14-12-28(23,27)6/h15,17-19,23H,7-14,16H2,1-6H3,(H,32,33)/t17-,18-,19-,23-,26-,27+,28+,29-/m0/s1.
What are the key properties of (4aS,6aR,6bS,8aS,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid?
(4aS,6aR,6bS,8aS,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 454.65 g/mol, XLogP of 6.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6bS,8aS,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 70808130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).