(1S,4aR,4bS,6aS,9R,10S)-1,4a,4b,9,10-pentamethyl-1-(3-methylperoxypropyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysene-6a-carboxylic acid

C31H50O4 — CID 88910021

IUPAC(1S,4aR,4bS,6aS,9R,10S)-1,4a,4b,9,10-pentamethyl-1-(3-methylperoxypropyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysene-6a-carboxylic acid
SMILESC=C(C)C1CC[C@]2(C)C(CC=C3C4[C@@H](C)[C@H](C)CC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)CCCOOC
InChIInChI=1S/C31H50O4/c1-20(2)23-13-15-30(7)25(28(23,5)14-9-19-35-34-8)11-10-24-26-22(4)21(3)12-16-31(26,27(32)33)18-17-29(24,30)6/h10,21-23,25-26H,1,9,11-19H2,2-8H3,(H,32,33)/t21-,22+,23?,25?,26?,28+,29-,30-,31+/m1/s1
InChIKeyJUMGXSQLDYKGDC-ZGJMRBMOSA-N
MW486.74 g/mol
LogP7.84
Rot. Bonds7

About (1S,4aR,4bS,6aS,9R,10S)-1,4a,4b,9,10-pentamethyl-1-(3-methylperoxypropyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysene-6a-carboxylic acid

(1S,4aR,4bS,6aS,9R,10S)-1,4a,4b,9,10-pentamethyl-1-(3-methylperoxypropyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysene-6a-carboxylic acid (PubChem CID 88910021) has the molecular formula C31H50O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is (1S,4aR,4bS,6aS,9R,10S)-1,4a,4b,9,10-pentamethyl-1-(3-methylperoxypropyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysene-6a-carboxylic acid.

Molecular Properties

Compound Name(1S,4aR,4bS,6aS,9R,10S)-1,4a,4b,9,10-pentamethyl-1-(3-methylperoxypropyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysene-6a-carboxylic acid
PubChem CID88910021
Molecular FormulaC31H50O4
Molecular Weight486.74 g/mol
Exact Mass486.37
IUPAC Name(1S,4aR,4bS,6aS,9R,10S)-1,4a,4b,9,10-pentamethyl-1-(3-methylperoxypropyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysene-6a-carboxylic acid
SMILESC=C(C)C1CC[C@]2(C)C(CC=C3C4[C@@H](C)[C@H](C)CC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)CCCOOC
InChIInChI=1S/C31H50O4/c1-20(2)23-13-15-30(7)25(28(23,5)14-9-19-35-34-8)11-10-24-26-22(4)21(3)12-16-31(26,27(32)33)18-17-29(24,30)6/h10,21-23,25-26H,1,9,11-19H2,2-8H3,(H,32,33)/t21-,22+,23?,25?,26?,28+,29-,30-,31+/m1/s1
InChIKeyJUMGXSQLDYKGDC-ZGJMRBMOSA-N
XLogP7.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (1S,4aR,4bS,6aS,9R,10S)-1,4a,4b,9,10-pentamethyl-1-(3-methylperoxypropyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysene-6a-carboxylic acid with MolForge

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Related Compounds

(1R,2R,4aR,6aS,6aR,6bS,8aS,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 163077775
(4aS,6aS,6bR,9R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 146156305
(1S,2R,4aS,6aS,6aS,6bR,8aR,9R,10R,11R,12aR,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 94612338
(4aS,6aS,6bR,9S,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 146157192
(1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 52982847
(1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-acetyl-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 97052297
1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
CID 142335762
11-acetyloxy-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 74985517
(1S,2R,6aS,6bR,11S,12aR)-10-hydroxy-11-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 70956315
(1S,2R,4aS,6aS,6bR,12aS,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 144917804
10,11-diacetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 73022349
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-diacetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 131865887

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,4bS,6aS,9R,10S)-1,4a,4b,9,10-pentamethyl-1-(3-methylperoxypropyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysene-6a-carboxylic acid?
The IUPAC name of (1S,4aR,4bS,6aS,9R,10S)-1,4a,4b,9,10-pentamethyl-1-(3-methylperoxypropyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysene-6a-carboxylic acid (CID 88910021) is (1S,4aR,4bS,6aS,9R,10S)-1,4a,4b,9,10-pentamethyl-1-(3-methylperoxypropyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysene-6a-carboxylic acid.
What is the SMILES notation for (1S,4aR,4bS,6aS,9R,10S)-1,4a,4b,9,10-pentamethyl-1-(3-methylperoxypropyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysene-6a-carboxylic acid?
The canonical SMILES for (1S,4aR,4bS,6aS,9R,10S)-1,4a,4b,9,10-pentamethyl-1-(3-methylperoxypropyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysene-6a-carboxylic acid is C=C(C)C1CC[C@]2(C)C(CC=C3C4[C@@H](C)[C@H](C)CC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)CCCOOC.
What is the InChIKey of (1S,4aR,4bS,6aS,9R,10S)-1,4a,4b,9,10-pentamethyl-1-(3-methylperoxypropyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysene-6a-carboxylic acid?
The InChIKey is JUMGXSQLDYKGDC-ZGJMRBMOSA-N. The full InChI is InChI=1S/C31H50O4/c1-20(2)23-13-15-30(7)25(28(23,5)14-9-19-35-34-8)11-10-24-26-22(4)21(3)12-16-31(26,27(32)33)18-17-29(24,30)6/h10,21-23,25-26H,1,9,11-19H2,2-8H3,(H,32,33)/t21-,22+,23?,25?,26?,28+,29-,30-,31+/m1/s1.
What are the key properties of (1S,4aR,4bS,6aS,9R,10S)-1,4a,4b,9,10-pentamethyl-1-(3-methylperoxypropyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysene-6a-carboxylic acid?
(1S,4aR,4bS,6aS,9R,10S)-1,4a,4b,9,10-pentamethyl-1-(3-methylperoxypropyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysene-6a-carboxylic acid has a molecular weight of 486.74 g/mol, XLogP of 7.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,4bS,6aS,9R,10S)-1,4a,4b,9,10-pentamethyl-1-(3-methylperoxypropyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysene-6a-carboxylic acid is sourced from PubChem (CID 88910021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).