[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-nitrobenzoyl)oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-nitrobenzoate

C44H56N2O8 — CID 122190487

IUPAC[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-nitrobenzoyl)oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-nitrobenzoate
SMILESC=C(C)[C@@H]1CC[C@]2(COC(=O)c3cccc([N+](=O)[O-])c3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6cccc([N+](=O)[O-])c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C44H56N2O8/c1-27(2)32-16-21-44(26-53-38(47)28-10-8-12-30(24-28)45(49)50)23-22-42(6)33(37(32)44)14-15-35-41(5)19-18-36(40(3,4)34(41)17-20-43(35,42)7)54-39(48)29-11-9-13-31(25-29)46(51)52/h8-13,24-25,32-37H,1,14-23,26H2,2-7H3/t32-,33+,34-,35+,36-,37+,41-,42+,43+,44+/m0/s1
InChIKeyLQLYRGRZCBXFDT-INHZEBIQSA-N
MW740.94 g/mol
LogP10.54
Rot. Bonds8

About [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-nitrobenzoyl)oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-nitrobenzoate

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-nitrobenzoyl)oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-nitrobenzoate (PubChem CID 122190487) has the molecular formula C44H56N2O8 and a molecular weight of 740.94 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-nitrobenzoyl)oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-nitrobenzoate.

Molecular Properties

Compound Name[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-nitrobenzoyl)oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-nitrobenzoate
PubChem CID122190487
Molecular FormulaC44H56N2O8
Molecular Weight740.94 g/mol
Exact Mass740.40
IUPAC Name[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-nitrobenzoyl)oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-nitrobenzoate
SMILESC=C(C)[C@@H]1CC[C@]2(COC(=O)c3cccc([N+](=O)[O-])c3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6cccc([N+](=O)[O-])c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C44H56N2O8/c1-27(2)32-16-21-44(26-53-38(47)28-10-8-12-30(24-28)45(49)50)23-22-42(6)33(37(32)44)14-15-35-41(5)19-18-36(40(3,4)34(41)17-20-43(35,42)7)54-39(48)29-11-9-13-31(25-29)46(51)52/h8-13,24-25,32-37H,1,14-23,26H2,2-7H3/t32-,33+,34-,35+,36-,37+,41-,42+,43+,44+/m0/s1
InChIKeyLQLYRGRZCBXFDT-INHZEBIQSA-N
XLogP10.54
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.94
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-nitrobenzoyl)oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-nitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-nitrobenzoyl)oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-nitrobenzoate?
The IUPAC name of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-nitrobenzoyl)oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-nitrobenzoate (CID 122190487) is [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-nitrobenzoyl)oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-nitrobenzoate.
What is the SMILES notation for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-nitrobenzoyl)oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-nitrobenzoate?
The canonical SMILES for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-nitrobenzoyl)oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-nitrobenzoate is C=C(C)[C@@H]1CC[C@]2(COC(=O)c3cccc([N+](=O)[O-])c3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6cccc([N+](=O)[O-])c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-nitrobenzoyl)oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-nitrobenzoate?
The InChIKey is LQLYRGRZCBXFDT-INHZEBIQSA-N. The full InChI is InChI=1S/C44H56N2O8/c1-27(2)32-16-21-44(26-53-38(47)28-10-8-12-30(24-28)45(49)50)23-22-42(6)33(37(32)44)14-15-35-41(5)19-18-36(40(3,4)34(41)17-20-43(35,42)7)54-39(48)29-11-9-13-31(25-29)46(51)52/h8-13,24-25,32-37H,1,14-23,26H2,2-7H3/t32-,33+,34-,35+,36-,37+,41-,42+,43+,44+/m0/s1.
What are the key properties of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-nitrobenzoyl)oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-nitrobenzoate?
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-nitrobenzoyl)oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-nitrobenzoate has a molecular weight of 740.94 g/mol, XLogP of 10.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-nitrobenzoyl)oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 3-nitrobenzoate is sourced from PubChem (CID 122190487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).