[(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-(4-nitrobenzoyl)oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate

C45H58N2O9 — CID 53320506

IUPAC[(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-(4-nitrobenzoyl)oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate
SMILESCO[C@H]1C=C2[C@@H](CC[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(=O)c4ccc([N+](=O)[O-])cc4)CC[C@@]3(C)[C@H]12
InChIInChI=1S/C45H58N2O9/c1-27(2)24-33(55-40(48)29-10-14-31(15-11-29)46(50)51)25-28(3)34-20-21-45(8)39-37(54-9)26-36-35(43(39,6)22-23-44(34,45)7)18-19-38(42(36,4)5)56-41(49)30-12-16-32(17-13-30)47(52)53/h10-17,24,26,28,33-35,37-39H,18-23,25H2,1-9H3/t28-,33+,34-,35-,37+,38+,39-,43+,44-,45+/m1/s1
InChIKeyJIOLTRNVUAVONZ-NFFVQEDESA-N
MW770.96 g/mol
LogP10.48
Rot. Bonds11

About [(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-(4-nitrobenzoyl)oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate

[(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-(4-nitrobenzoyl)oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate (PubChem CID 53320506) has the molecular formula C45H58N2O9 and a molecular weight of 770.96 g/mol. Its IUPAC name is [(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-(4-nitrobenzoyl)oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-(4-nitrobenzoyl)oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate
PubChem CID53320506
Molecular FormulaC45H58N2O9
Molecular Weight770.96 g/mol
Exact Mass770.41
IUPAC Name[(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-(4-nitrobenzoyl)oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate
SMILESCO[C@H]1C=C2[C@@H](CC[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(=O)c4ccc([N+](=O)[O-])cc4)CC[C@@]3(C)[C@H]12
InChIInChI=1S/C45H58N2O9/c1-27(2)24-33(55-40(48)29-10-14-31(15-11-29)46(50)51)25-28(3)34-20-21-45(8)39-37(54-9)26-36-35(43(39,6)22-23-44(34,45)7)18-19-38(42(36,4)5)56-41(49)30-12-16-32(17-13-30)47(52)53/h10-17,24,26,28,33-35,37-39H,18-23,25H2,1-9H3/t28-,33+,34-,35-,37+,38+,39-,43+,44-,45+/m1/s1
InChIKeyJIOLTRNVUAVONZ-NFFVQEDESA-N
XLogP10.48
TPSA148.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.96
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-(4-nitrobenzoyl)oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-(4-nitrobenzoyl)oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate?
The IUPAC name of [(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-(4-nitrobenzoyl)oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate (CID 53320506) is [(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-(4-nitrobenzoyl)oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-(4-nitrobenzoyl)oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-(4-nitrobenzoyl)oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate is CO[C@H]1C=C2[C@@H](CC[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(=O)c4ccc([N+](=O)[O-])cc4)CC[C@@]3(C)[C@H]12.
What is the InChIKey of [(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-(4-nitrobenzoyl)oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate?
The InChIKey is JIOLTRNVUAVONZ-NFFVQEDESA-N. The full InChI is InChI=1S/C45H58N2O9/c1-27(2)24-33(55-40(48)29-10-14-31(15-11-29)46(50)51)25-28(3)34-20-21-45(8)39-37(54-9)26-36-35(43(39,6)22-23-44(34,45)7)18-19-38(42(36,4)5)56-41(49)30-12-16-32(17-13-30)47(52)53/h10-17,24,26,28,33-35,37-39H,18-23,25H2,1-9H3/t28-,33+,34-,35-,37+,38+,39-,43+,44-,45+/m1/s1.
What are the key properties of [(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-(4-nitrobenzoyl)oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate?
[(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-(4-nitrobenzoyl)oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate has a molecular weight of 770.96 g/mol, XLogP of 10.48, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-(4-nitrobenzoyl)oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 53320506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).