(3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

C60H56N4O8 — CID 6731922

IUPAC(3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
SMILESC[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CC4=CCCCC4)ccc31)[C@H](C(=O)NC[C@H](O)c1ccccc1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO)c1ccccc1
InChIInChI=1S/C60H56N4O8/c1-39(42-21-9-3-10-22-42)62-59(70)63-48-34-33-41(32-31-40-19-7-2-8-20-40)37-47(48)60(58(63)69)51(56(67)61-38-49(66)43-23-11-4-12-24-43)53-57(68)72-54(45-27-15-6-16-28-45)52(44-25-13-5-14-26-44)64(53)55(60)46-29-17-18-30-50(46)71-36-35-65/h3-6,9-19,21-30,33-34,37,39,49,51-55,65-66H,2,7-8,20,35-36,38H2,1H3,(H,61,67)(H,62,70)/t39-,49+,51+,52+,53+,54-,55-,60+/m1/s1
InChIKeyCLELIZUOOVEACJ-OYAWWQTESA-N
MW961.13 g/mol
LogP8.90
Rot. Bonds12

About (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

(3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (PubChem CID 6731922) has the molecular formula C60H56N4O8 and a molecular weight of 961.13 g/mol. Its IUPAC name is (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide.

Molecular Properties

Compound Name(3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
PubChem CID6731922
Molecular FormulaC60H56N4O8
Molecular Weight961.13 g/mol
Exact Mass960.41
IUPAC Name(3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
SMILESC[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CC4=CCCCC4)ccc31)[C@H](C(=O)NC[C@H](O)c1ccccc1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO)c1ccccc1
InChIInChI=1S/C60H56N4O8/c1-39(42-21-9-3-10-22-42)62-59(70)63-48-34-33-41(32-31-40-19-7-2-8-20-40)37-47(48)60(58(63)69)51(56(67)61-38-49(66)43-23-11-4-12-24-43)53-57(68)72-54(45-27-15-6-16-28-45)52(44-25-13-5-14-26-44)64(53)55(60)46-29-17-18-30-50(46)71-36-35-65/h3-6,9-19,21-30,33-34,37,39,49,51-55,65-66H,2,7-8,20,35-36,38H2,1H3,(H,61,67)(H,62,70)/t39-,49+,51+,52+,53+,54-,55-,60+/m1/s1
InChIKeyCLELIZUOOVEACJ-OYAWWQTESA-N
XLogP8.90
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.13
LogP ≤ 58.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?
The IUPAC name of (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (CID 6731922) is (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide.
What is the SMILES notation for (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?
The canonical SMILES for (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is C[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CC4=CCCCC4)ccc31)[C@H](C(=O)NC[C@H](O)c1ccccc1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO)c1ccccc1.
What is the InChIKey of (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?
The InChIKey is CLELIZUOOVEACJ-OYAWWQTESA-N. The full InChI is InChI=1S/C60H56N4O8/c1-39(42-21-9-3-10-22-42)62-59(70)63-48-34-33-41(32-31-40-19-7-2-8-20-40)37-47(48)60(58(63)69)51(56(67)61-38-49(66)43-23-11-4-12-24-43)53-57(68)72-54(45-27-15-6-16-28-45)52(44-25-13-5-14-26-44)64(53)55(60)46-29-17-18-30-50(46)71-36-35-65/h3-6,9-19,21-30,33-34,37,39,49,51-55,65-66H,2,7-8,20,35-36,38H2,1H3,(H,61,67)(H,62,70)/t39-,49+,51+,52+,53+,54-,55-,60+/m1/s1.
What are the key properties of (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?
(3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide has a molecular weight of 961.13 g/mol, XLogP of 8.90, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is sourced from PubChem (CID 6731922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).