[1,2,2,3,3-pentamethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1-prop-1-en-2-yl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-4H-cyclopenta[a]chrysen-9-yl] acetate

C46H65N3O3 — CID 126520425

IUPAC[1,2,2,3,3-pentamethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1-prop-1-en-2-yl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-4H-cyclopenta[a]chrysen-9-yl] acetate
SMILESC=C(C)C1(C)C2C3CCC4C5CCC(OC(C)=O)CC5CCC4C3CCC2(C(=O)NC2(c3ncc(-c4ccccc4)[nH]3)CCCC2)C(C)(C)C1(C)C
InChIInChI=1S/C46H65N3O3/c1-28(2)44(8)39-37-21-20-34-33-19-17-32(52-29(3)50)26-31(33)16-18-35(34)36(37)22-25-46(39,43(6,7)42(44,4)5)41(51)49-45(23-12-13-24-45)40-47-27-38(48-40)30-14-10-9-11-15-30/h9-11,14-15,27,31-37,39H,1,12-13,16-26H2,2-8H3,(H,47,48)(H,49,51)
InChIKeyALTXCQSVWSZUFC-UHFFFAOYSA-N
MW708.04 g/mol
LogP10.41
Rot. Bonds6

About [1,2,2,3,3-pentamethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1-prop-1-en-2-yl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-4H-cyclopenta[a]chrysen-9-yl] acetate

[1,2,2,3,3-pentamethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1-prop-1-en-2-yl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-4H-cyclopenta[a]chrysen-9-yl] acetate (PubChem CID 126520425) has the molecular formula C46H65N3O3 and a molecular weight of 708.04 g/mol. Its IUPAC name is [1,2,2,3,3-pentamethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1-prop-1-en-2-yl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-4H-cyclopenta[a]chrysen-9-yl] acetate.

Molecular Properties

Compound Name[1,2,2,3,3-pentamethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1-prop-1-en-2-yl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-4H-cyclopenta[a]chrysen-9-yl] acetate
PubChem CID126520425
Molecular FormulaC46H65N3O3
Molecular Weight708.04 g/mol
Exact Mass707.50
IUPAC Name[1,2,2,3,3-pentamethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1-prop-1-en-2-yl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-4H-cyclopenta[a]chrysen-9-yl] acetate
SMILESC=C(C)C1(C)C2C3CCC4C5CCC(OC(C)=O)CC5CCC4C3CCC2(C(=O)NC2(c3ncc(-c4ccccc4)[nH]3)CCCC2)C(C)(C)C1(C)C
InChIInChI=1S/C46H65N3O3/c1-28(2)44(8)39-37-21-20-34-33-19-17-32(52-29(3)50)26-31(33)16-18-35(34)36(37)22-25-46(39,43(6,7)42(44,4)5)41(51)49-45(23-12-13-24-45)40-47-27-38(48-40)30-14-10-9-11-15-30/h9-11,14-15,27,31-37,39H,1,12-13,16-26H2,2-8H3,(H,47,48)(H,49,51)
InChIKeyALTXCQSVWSZUFC-UHFFFAOYSA-N
XLogP10.41
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.04
LogP ≤ 510.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,2,2,3,3-pentamethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1-prop-1-en-2-yl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-4H-cyclopenta[a]chrysen-9-yl] acetate?
The IUPAC name of [1,2,2,3,3-pentamethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1-prop-1-en-2-yl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-4H-cyclopenta[a]chrysen-9-yl] acetate (CID 126520425) is [1,2,2,3,3-pentamethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1-prop-1-en-2-yl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-4H-cyclopenta[a]chrysen-9-yl] acetate.
What is the SMILES notation for [1,2,2,3,3-pentamethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1-prop-1-en-2-yl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-4H-cyclopenta[a]chrysen-9-yl] acetate?
The canonical SMILES for [1,2,2,3,3-pentamethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1-prop-1-en-2-yl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-4H-cyclopenta[a]chrysen-9-yl] acetate is C=C(C)C1(C)C2C3CCC4C5CCC(OC(C)=O)CC5CCC4C3CCC2(C(=O)NC2(c3ncc(-c4ccccc4)[nH]3)CCCC2)C(C)(C)C1(C)C.
What is the InChIKey of [1,2,2,3,3-pentamethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1-prop-1-en-2-yl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-4H-cyclopenta[a]chrysen-9-yl] acetate?
The InChIKey is ALTXCQSVWSZUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H65N3O3/c1-28(2)44(8)39-37-21-20-34-33-19-17-32(52-29(3)50)26-31(33)16-18-35(34)36(37)22-25-46(39,43(6,7)42(44,4)5)41(51)49-45(23-12-13-24-45)40-47-27-38(48-40)30-14-10-9-11-15-30/h9-11,14-15,27,31-37,39H,1,12-13,16-26H2,2-8H3,(H,47,48)(H,49,51).
What are the key properties of [1,2,2,3,3-pentamethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1-prop-1-en-2-yl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-4H-cyclopenta[a]chrysen-9-yl] acetate?
[1,2,2,3,3-pentamethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1-prop-1-en-2-yl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-4H-cyclopenta[a]chrysen-9-yl] acetate has a molecular weight of 708.04 g/mol, XLogP of 10.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2,2,3,3-pentamethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1-prop-1-en-2-yl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-4H-cyclopenta[a]chrysen-9-yl] acetate is sourced from PubChem (CID 126520425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).