(3aR,5aR,5bR,7aS,9R,11aR,11bR,13aR)-9-(4,4-dimethyl-2-methylidenepentyl)-3a,5a,5b,7a-tetramethyl-2,3,4,5,6,7,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene

C33H56 — CID 143142669

IUPAC(3aR,5aR,5bR,7aS,9R,11aR,11bR,13aR)-9-(4,4-dimethyl-2-methylidenepentyl)-3a,5a,5b,7a-tetramethyl-2,3,4,5,6,7,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene
SMILESC=C(C[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4C5CCC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C1)CC(C)(C)C
InChIInChI=1S/C33H56/c1-23(21-29(2,3)4)20-24-11-12-26-28-14-13-27-25-10-9-15-30(25,5)16-18-32(27,7)33(28,8)19-17-31(26,6)22-24/h24-28H,1,9-22H2,2-8H3/t24-,25?,26-,27-,28-,30-,31+,32-,33-/m1/s1
InChIKeyGKLNDTABVZAMOP-WVWAKUEXSA-N
MW452.81 g/mol
LogP10.22
Rot. Bonds3

About (3aR,5aR,5bR,7aS,9R,11aR,11bR,13aR)-9-(4,4-dimethyl-2-methylidenepentyl)-3a,5a,5b,7a-tetramethyl-2,3,4,5,6,7,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene

(3aR,5aR,5bR,7aS,9R,11aR,11bR,13aR)-9-(4,4-dimethyl-2-methylidenepentyl)-3a,5a,5b,7a-tetramethyl-2,3,4,5,6,7,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene (PubChem CID 143142669) has the molecular formula C33H56 and a molecular weight of 452.81 g/mol. Its IUPAC name is (3aR,5aR,5bR,7aS,9R,11aR,11bR,13aR)-9-(4,4-dimethyl-2-methylidenepentyl)-3a,5a,5b,7a-tetramethyl-2,3,4,5,6,7,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene.

Molecular Properties

Compound Name(3aR,5aR,5bR,7aS,9R,11aR,11bR,13aR)-9-(4,4-dimethyl-2-methylidenepentyl)-3a,5a,5b,7a-tetramethyl-2,3,4,5,6,7,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene
PubChem CID143142669
Molecular FormulaC33H56
Molecular Weight452.81 g/mol
Exact Mass452.44
IUPAC Name(3aR,5aR,5bR,7aS,9R,11aR,11bR,13aR)-9-(4,4-dimethyl-2-methylidenepentyl)-3a,5a,5b,7a-tetramethyl-2,3,4,5,6,7,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene
SMILESC=C(C[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4C5CCC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C1)CC(C)(C)C
InChIInChI=1S/C33H56/c1-23(21-29(2,3)4)20-24-11-12-26-28-14-13-27-25-10-9-15-30(25,5)16-18-32(27,7)33(28,8)19-17-31(26,6)22-24/h24-28H,1,9-22H2,2-8H3/t24-,25?,26-,27-,28-,30-,31+,32-,33-/m1/s1
InChIKeyGKLNDTABVZAMOP-WVWAKUEXSA-N
XLogP10.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.81
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3aR,5aR,5bR,7aS,9R,11aR,11bR,13aR)-9-(4,4-dimethyl-2-methylidenepentyl)-3a,5a,5b,7a-tetramethyl-2,3,4,5,6,7,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,5bR,7aS,9R,11aR,11bR,13aR)-9-(4,4-dimethyl-2-methylidenepentyl)-3a,5a,5b,7a-tetramethyl-2,3,4,5,6,7,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene?
The IUPAC name of (3aR,5aR,5bR,7aS,9R,11aR,11bR,13aR)-9-(4,4-dimethyl-2-methylidenepentyl)-3a,5a,5b,7a-tetramethyl-2,3,4,5,6,7,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene (CID 143142669) is (3aR,5aR,5bR,7aS,9R,11aR,11bR,13aR)-9-(4,4-dimethyl-2-methylidenepentyl)-3a,5a,5b,7a-tetramethyl-2,3,4,5,6,7,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene.
What is the SMILES notation for (3aR,5aR,5bR,7aS,9R,11aR,11bR,13aR)-9-(4,4-dimethyl-2-methylidenepentyl)-3a,5a,5b,7a-tetramethyl-2,3,4,5,6,7,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene?
The canonical SMILES for (3aR,5aR,5bR,7aS,9R,11aR,11bR,13aR)-9-(4,4-dimethyl-2-methylidenepentyl)-3a,5a,5b,7a-tetramethyl-2,3,4,5,6,7,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene is C=C(C[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4C5CCC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C1)CC(C)(C)C.
What is the InChIKey of (3aR,5aR,5bR,7aS,9R,11aR,11bR,13aR)-9-(4,4-dimethyl-2-methylidenepentyl)-3a,5a,5b,7a-tetramethyl-2,3,4,5,6,7,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene?
The InChIKey is GKLNDTABVZAMOP-WVWAKUEXSA-N. The full InChI is InChI=1S/C33H56/c1-23(21-29(2,3)4)20-24-11-12-26-28-14-13-27-25-10-9-15-30(25,5)16-18-32(27,7)33(28,8)19-17-31(26,6)22-24/h24-28H,1,9-22H2,2-8H3/t24-,25?,26-,27-,28-,30-,31+,32-,33-/m1/s1.
What are the key properties of (3aR,5aR,5bR,7aS,9R,11aR,11bR,13aR)-9-(4,4-dimethyl-2-methylidenepentyl)-3a,5a,5b,7a-tetramethyl-2,3,4,5,6,7,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene?
(3aR,5aR,5bR,7aS,9R,11aR,11bR,13aR)-9-(4,4-dimethyl-2-methylidenepentyl)-3a,5a,5b,7a-tetramethyl-2,3,4,5,6,7,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene has a molecular weight of 452.81 g/mol, XLogP of 10.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,5bR,7aS,9R,11aR,11bR,13aR)-9-(4,4-dimethyl-2-methylidenepentyl)-3a,5a,5b,7a-tetramethyl-2,3,4,5,6,7,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene is sourced from PubChem (CID 143142669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).