(3R,3aR,5aR,5bS,7aS,8S,9R,10R,11aR,13aS,13bR)-9,10-dihydroxy-3a,5a,8,13a-tetramethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-8,11a-dicarboxylic acid

C30H46O6 — CID 162894653

IUPAC(3R,3aR,5aR,5bS,7aS,8S,9R,10R,11aR,13aS,13bR)-9,10-dihydroxy-3a,5a,8,13a-tetramethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-8,11a-dicarboxylic acid
SMILESCC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@@H]3CC[C@H]4[C@](C(=O)O)(C[C@@H](O)[C@H](O)[C@@]4(C)C(=O)O)C3=CC[C@@]21C
InChIInChI=1S/C30H46O6/c1-16(2)17-7-9-21-26(17,3)13-14-27(4)18-8-10-22-29(6,24(33)34)23(32)20(31)15-30(22,25(35)36)19(18)11-12-28(21,27)5/h11,16-18,20-23,31-32H,7-10,12-15H2,1-6H3,(H,33,34)(H,35,36)/t17-,18-,20-,21-,22-,23+,26-,27-,28+,29+,30+/m1/s1
InChIKeyXVMVGCGRZAZPIF-LIZCKBOXSA-N
MW502.69 g/mol
LogP5.12
Rot. Bonds3

About (3R,3aR,5aR,5bS,7aS,8S,9R,10R,11aR,13aS,13bR)-9,10-dihydroxy-3a,5a,8,13a-tetramethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-8,11a-dicarboxylic acid

(3R,3aR,5aR,5bS,7aS,8S,9R,10R,11aR,13aS,13bR)-9,10-dihydroxy-3a,5a,8,13a-tetramethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-8,11a-dicarboxylic acid (PubChem CID 162894653) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is (3R,3aR,5aR,5bS,7aS,8S,9R,10R,11aR,13aS,13bR)-9,10-dihydroxy-3a,5a,8,13a-tetramethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-8,11a-dicarboxylic acid.

Molecular Properties

Compound Name(3R,3aR,5aR,5bS,7aS,8S,9R,10R,11aR,13aS,13bR)-9,10-dihydroxy-3a,5a,8,13a-tetramethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-8,11a-dicarboxylic acid
PubChem CID162894653
Molecular FormulaC30H46O6
Molecular Weight502.69 g/mol
Exact Mass502.33
IUPAC Name(3R,3aR,5aR,5bS,7aS,8S,9R,10R,11aR,13aS,13bR)-9,10-dihydroxy-3a,5a,8,13a-tetramethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-8,11a-dicarboxylic acid
SMILESCC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@@H]3CC[C@H]4[C@](C(=O)O)(C[C@@H](O)[C@H](O)[C@@]4(C)C(=O)O)C3=CC[C@@]21C
InChIInChI=1S/C30H46O6/c1-16(2)17-7-9-21-26(17,3)13-14-27(4)18-8-10-22-29(6,24(33)34)23(32)20(31)15-30(22,25(35)36)19(18)11-12-28(21,27)5/h11,16-18,20-23,31-32H,7-10,12-15H2,1-6H3,(H,33,34)(H,35,36)/t17-,18-,20-,21-,22-,23+,26-,27-,28+,29+,30+/m1/s1
InChIKeyXVMVGCGRZAZPIF-LIZCKBOXSA-N
XLogP5.12
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,3aR,5aR,5bS,7aS,8S,9R,10R,11aR,13aS,13bR)-9,10-dihydroxy-3a,5a,8,13a-tetramethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-8,11a-dicarboxylic acid with MolForge

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Related Compounds

(3R,3aR,5aR,5bR,7aR,8S,9R,10R,11aR,13aS,13bR)-9,10-dihydroxy-3a,5a,8,13a-tetramethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-8,11a-dicarboxylic acid
CID 53319374
(3R,3aR,5aR,5bS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 162945646
[(3S,5aR,7aR,9S,11aS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 91746812
3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 162906198
(3R,3aR,5aR,5bS,6R,7aR,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-6-ol
CID 162880653
[(3R,3aR,5aR,5bS,9S,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 71307340
(3R,3aS,5aR,5bR,7aS,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-2-one
CID 162891199
(3aR,5aR,11bR,13aS)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,10,11,11a,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
CID 146158285
3-[(4S,5S,8S,9R,10S,13R,14R,17R)-5,8,9,13-tetramethyl-3-oxo-17-propan-2-yl-1,2,4,6,7,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanoic acid
CID 163007975
(3R,3aR,5aR,5bR,7aS,9R,11aS,11bR,13aS)-3a,5a,7a,11b,13a-pentamethyl-8-methylidene-3-propan-2-yl-2,3,4,5,5b,6,7,9,10,11,11a,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 10320287
(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-hydrazinyl-21-hydroxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
CID 59312638
[(3aR,5aR,5bR,7aS,11aR,11bR,13aS,13bR)-3a,5a,7a,8,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-11b-yl]methanol
CID 154790823

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5aR,5bS,7aS,8S,9R,10R,11aR,13aS,13bR)-9,10-dihydroxy-3a,5a,8,13a-tetramethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-8,11a-dicarboxylic acid?
The IUPAC name of (3R,3aR,5aR,5bS,7aS,8S,9R,10R,11aR,13aS,13bR)-9,10-dihydroxy-3a,5a,8,13a-tetramethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-8,11a-dicarboxylic acid (CID 162894653) is (3R,3aR,5aR,5bS,7aS,8S,9R,10R,11aR,13aS,13bR)-9,10-dihydroxy-3a,5a,8,13a-tetramethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-8,11a-dicarboxylic acid.
What is the SMILES notation for (3R,3aR,5aR,5bS,7aS,8S,9R,10R,11aR,13aS,13bR)-9,10-dihydroxy-3a,5a,8,13a-tetramethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-8,11a-dicarboxylic acid?
The canonical SMILES for (3R,3aR,5aR,5bS,7aS,8S,9R,10R,11aR,13aS,13bR)-9,10-dihydroxy-3a,5a,8,13a-tetramethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-8,11a-dicarboxylic acid is CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@@H]3CC[C@H]4[C@](C(=O)O)(C[C@@H](O)[C@H](O)[C@@]4(C)C(=O)O)C3=CC[C@@]21C.
What is the InChIKey of (3R,3aR,5aR,5bS,7aS,8S,9R,10R,11aR,13aS,13bR)-9,10-dihydroxy-3a,5a,8,13a-tetramethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-8,11a-dicarboxylic acid?
The InChIKey is XVMVGCGRZAZPIF-LIZCKBOXSA-N. The full InChI is InChI=1S/C30H46O6/c1-16(2)17-7-9-21-26(17,3)13-14-27(4)18-8-10-22-29(6,24(33)34)23(32)20(31)15-30(22,25(35)36)19(18)11-12-28(21,27)5/h11,16-18,20-23,31-32H,7-10,12-15H2,1-6H3,(H,33,34)(H,35,36)/t17-,18-,20-,21-,22-,23+,26-,27-,28+,29+,30+/m1/s1.
What are the key properties of (3R,3aR,5aR,5bS,7aS,8S,9R,10R,11aR,13aS,13bR)-9,10-dihydroxy-3a,5a,8,13a-tetramethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-8,11a-dicarboxylic acid?
(3R,3aR,5aR,5bS,7aS,8S,9R,10R,11aR,13aS,13bR)-9,10-dihydroxy-3a,5a,8,13a-tetramethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-8,11a-dicarboxylic acid has a molecular weight of 502.69 g/mol, XLogP of 5.12, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5aR,5bS,7aS,8S,9R,10R,11aR,13aS,13bR)-9,10-dihydroxy-3a,5a,8,13a-tetramethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-8,11a-dicarboxylic acid is sourced from PubChem (CID 162894653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).