12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid;ethane

C28H42O5 — CID 143311564

IUPAC12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid;ethane
SMILESCC.CC1C(=O)CCC2(CO)C1CCC1(C)C3CCC4(C(=O)O)CCCCC4C3=CC(=O)C12
InChIInChI=1S/C26H36O5.C2H6/c1-15-17-6-10-24(2)18-7-11-25(23(30)31)9-4-3-5-19(25)16(18)13-21(29)22(24)26(17,14-27)12-8-20(15)28;1-2/h13,15,17-19,22,27H,3-12,14H2,1-2H3,(H,30,31);1-2H3
InChIKeyATTLEEOPAWORJB-UHFFFAOYSA-N
MW458.64 g/mol
LogP5.20
Rot. Bonds2

About 12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid;ethane

12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid;ethane (PubChem CID 143311564) has the molecular formula C28H42O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is 12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid;ethane.

Molecular Properties

Compound Name12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid;ethane
PubChem CID143311564
Molecular FormulaC28H42O5
Molecular Weight458.64 g/mol
Exact Mass458.30
IUPAC Name12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid;ethane
SMILESCC.CC1C(=O)CCC2(CO)C1CCC1(C)C3CCC4(C(=O)O)CCCCC4C3=CC(=O)C12
InChIInChI=1S/C26H36O5.C2H6/c1-15-17-6-10-24(2)18-7-11-25(23(30)31)9-4-3-5-19(25)16(18)13-21(29)22(24)26(17,14-27)12-8-20(15)28;1-2/h13,15,17-19,22,27H,3-12,14H2,1-2H3,(H,30,31);1-2H3
InChIKeyATTLEEOPAWORJB-UHFFFAOYSA-N
XLogP5.20
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid;ethane with MolForge

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Related Compounds

12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 143311565
10-amino-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid
CID 154678096
(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
10-[(2-amino-2-oxoethyl)amino]-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid
CID 170133531
(2S,4aS,6bS,10S,12aS)-4a,6b,9,9,10,12a-hexamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid
CID 142321883
[acetyl(propanoyl)amino] 3-[2-[2-[2-[2-[(4a,6b,9,12a-tetramethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 143678885
(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
(1R,4aR,5R,8aR)-5-hydroxy-1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 130770333
1-(2-hydroxycycloheptyl)cyclooctane-1-carboxylic acid
CID 80611955
10-(4-ethoxycarbonylpyrazol-1-yl)-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid
CID 154678076
(1R,3aS,5aR,5bR,7aS,8R,11aS,11bR,13aR,13bR)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 118715313
(4S,5R,8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99571796

Frequently Asked Questions

What is the IUPAC name of 12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid;ethane?
The IUPAC name of 12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid;ethane (CID 143311564) is 12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid;ethane.
What is the SMILES notation for 12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid;ethane?
The canonical SMILES for 12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid;ethane is CC.CC1C(=O)CCC2(CO)C1CCC1(C)C3CCC4(C(=O)O)CCCCC4C3=CC(=O)C12.
What is the InChIKey of 12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid;ethane?
The InChIKey is ATTLEEOPAWORJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O5.C2H6/c1-15-17-6-10-24(2)18-7-11-25(23(30)31)9-4-3-5-19(25)16(18)13-21(29)22(24)26(17,14-27)12-8-20(15)28;1-2/h13,15,17-19,22,27H,3-12,14H2,1-2H3,(H,30,31);1-2H3.
What are the key properties of 12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid;ethane?
12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid;ethane has a molecular weight of 458.64 g/mol, XLogP of 5.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12a-(hydroxymethyl)-6b,9-dimethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-4a-carboxylic acid;ethane is sourced from PubChem (CID 143311564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).