(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C60H56N4O12 — CID 6731841

IUPAC(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
SMILESO=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)NC[C@H](O)c1ccccc1)[C@]1(C(=O)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccc(C#CC4(O)CCCCCC4)cc31)[C@H]2c1ccccc1OCCO
InChIInChI=1S/C60H56N4O12/c65-34-35-74-49-23-13-12-22-45(49)54-60(46-36-39(30-33-59(71)31-14-1-2-15-32-59)26-29-47(46)62(57(60)69)58(70)75-38-40-24-27-44(28-25-40)64(72)73)50(55(67)61-37-48(66)41-16-6-3-7-17-41)52-56(68)76-53(43-20-10-5-11-21-43)51(63(52)54)42-18-8-4-9-19-42/h3-13,16-29,36,48,50-54,65-66,71H,1-2,14-15,31-32,34-35,37-38H2,(H,61,67)/t48-,50-,51-,52-,53+,54+,60-/m0/s1
InChIKeyLXXMSXAFSIAXQD-IZUXBRDVSA-N
MW1025.12 g/mol
LogP8.25
Rot. Bonds13

About (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 6731841) has the molecular formula C60H56N4O12 and a molecular weight of 1025.12 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
PubChem CID6731841
Molecular FormulaC60H56N4O12
Molecular Weight1025.12 g/mol
Exact Mass1024.39
IUPAC Name(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
SMILESO=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)NC[C@H](O)c1ccccc1)[C@]1(C(=O)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccc(C#CC4(O)CCCCCC4)cc31)[C@H]2c1ccccc1OCCO
InChIInChI=1S/C60H56N4O12/c65-34-35-74-49-23-13-12-22-45(49)54-60(46-36-39(30-33-59(71)31-14-1-2-15-32-59)26-29-47(46)62(57(60)69)58(70)75-38-40-24-27-44(28-25-40)64(72)73)50(55(67)61-37-48(66)41-16-6-3-7-17-41)52-56(68)76-53(43-20-10-5-11-21-43)51(63(52)54)42-18-8-4-9-19-42/h3-13,16-29,36,48,50-54,65-66,71H,1-2,14-15,31-32,34-35,37-38H2,(H,61,67)/t48-,50-,51-,52-,53+,54+,60-/m0/s1
InChIKeyLXXMSXAFSIAXQD-IZUXBRDVSA-N
XLogP8.25
TPSA218.31 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.12
LogP ≤ 58.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 6731841) is (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)NC[C@H](O)c1ccccc1)[C@]1(C(=O)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccc(C#CC4(O)CCCCCC4)cc31)[C@H]2c1ccccc1OCCO.
What is the InChIKey of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
The InChIKey is LXXMSXAFSIAXQD-IZUXBRDVSA-N. The full InChI is InChI=1S/C60H56N4O12/c65-34-35-74-49-23-13-12-22-45(49)54-60(46-36-39(30-33-59(71)31-14-1-2-15-32-59)26-29-47(46)62(57(60)69)58(70)75-38-40-24-27-44(28-25-40)64(72)73)50(55(67)61-37-48(66)41-16-6-3-7-17-41)52-56(68)76-53(43-20-10-5-11-21-43)51(63(52)54)42-18-8-4-9-19-42/h3-13,16-29,36,48,50-54,65-66,71H,1-2,14-15,31-32,34-35,37-38H2,(H,61,67)/t48-,50-,51-,52-,53+,54+,60-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 1025.12 g/mol, XLogP of 8.25, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 6731841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).