(3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid;(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenyl-8'-[(4S)-4-phenylpentanoyl]spiro[1H-indene-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione

C85H77N3O14 — CID 158040516

IUPAC(3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid;(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenyl-8'-[(4S)-4-phenylpentanoyl]spiro[1H-indene-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
SMILESC[C@@H](CCC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCO)cc2)[C@]12C(=O)Cc1ccccc12)c1ccccc1.O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(OCCO)cc3)[C@]3(C(=O)Nc4ccc(C#CCCO)cc43)[C@@H](C(=O)O)[C@H]12
InChIInChI=1S/C46H43NO6.C39H34N2O8/c1-30(31-13-5-2-6-14-31)21-26-38(49)40-42-45(51)53-43(33-17-9-4-10-18-33)41(32-15-7-3-8-16-32)47(42)44(34-22-24-36(25-23-34)52-28-27-48)46(40)37-20-12-11-19-35(37)29-39(46)50;42-20-8-7-9-24-14-19-30-29(23-24)39(38(47)40-30)31(36(44)45)33-37(46)49-34(26-12-5-2-6-13-26)32(25-10-3-1-4-11-25)41(33)35(39)27-15-17-28(18-16-27)48-22-21-43/h2-20,22-25,30,40-44,48H,21,26-29H2,1H3;1-6,10-19,23,31-35,42-43H,8,20-22H2,(H,40,47)(H,44,45)/t30-,40-,41+,42+,43-,44-,46+;31-,32-,33-,34+,35+,39-/m01/s1
InChIKeyFIHJOSARALCXMF-ZXWNIWTKSA-N
MW1364.56 g/mol
LogP11.80
Rot. Bonds19

About (3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid;(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenyl-8'-[(4S)-4-phenylpentanoyl]spiro[1H-indene-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione

(3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid;(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenyl-8'-[(4S)-4-phenylpentanoyl]spiro[1H-indene-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (PubChem CID 158040516) has the molecular formula C85H77N3O14 and a molecular weight of 1364.56 g/mol. Its IUPAC name is (3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid;(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenyl-8'-[(4S)-4-phenylpentanoyl]spiro[1H-indene-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione.

Molecular Properties

Compound Name(3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid;(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenyl-8'-[(4S)-4-phenylpentanoyl]spiro[1H-indene-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
PubChem CID158040516
Molecular FormulaC85H77N3O14
Molecular Weight1364.56 g/mol
Exact Mass1363.54
IUPAC Name(3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid;(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenyl-8'-[(4S)-4-phenylpentanoyl]spiro[1H-indene-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
SMILESC[C@@H](CCC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCO)cc2)[C@]12C(=O)Cc1ccccc12)c1ccccc1.O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(OCCO)cc3)[C@]3(C(=O)Nc4ccc(C#CCCO)cc43)[C@@H](C(=O)O)[C@H]12
InChIInChI=1S/C46H43NO6.C39H34N2O8/c1-30(31-13-5-2-6-14-31)21-26-38(49)40-42-45(51)53-43(33-17-9-4-10-18-33)41(32-15-7-3-8-16-32)47(42)44(34-22-24-36(25-23-34)52-28-27-48)46(40)37-20-12-11-19-35(37)29-39(46)50;42-20-8-7-9-24-14-19-30-29(23-24)39(38(47)40-30)31(36(44)45)33-37(46)49-34(26-12-5-2-6-13-26)32(25-10-3-1-4-11-25)41(33)35(39)27-15-17-28(18-16-27)48-22-21-43/h2-20,22-25,30,40-44,48H,21,26-29H2,1H3;1-6,10-19,23,31-35,42-43H,8,20-22H2,(H,40,47)(H,44,45)/t30-,40-,41+,42+,43-,44-,46+;31-,32-,33-,34+,35+,39-/m01/s1
InChIKeyFIHJOSARALCXMF-ZXWNIWTKSA-N
XLogP11.80
TPSA238.77 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001364.56
LogP ≤ 511.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid;(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenyl-8'-[(4S)-4-phenylpentanoyl]spiro[1H-indene-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid;(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenyl-8'-[(4S)-4-phenylpentanoyl]spiro[1H-indene-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?
The IUPAC name of (3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid;(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenyl-8'-[(4S)-4-phenylpentanoyl]spiro[1H-indene-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (CID 158040516) is (3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid;(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenyl-8'-[(4S)-4-phenylpentanoyl]spiro[1H-indene-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione.
What is the SMILES notation for (3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid;(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenyl-8'-[(4S)-4-phenylpentanoyl]spiro[1H-indene-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?
The canonical SMILES for (3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid;(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenyl-8'-[(4S)-4-phenylpentanoyl]spiro[1H-indene-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione is C[C@@H](CCC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCO)cc2)[C@]12C(=O)Cc1ccccc12)c1ccccc1.O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(OCCO)cc3)[C@]3(C(=O)Nc4ccc(C#CCCO)cc43)[C@@H](C(=O)O)[C@H]12.
What is the InChIKey of (3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid;(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenyl-8'-[(4S)-4-phenylpentanoyl]spiro[1H-indene-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?
The InChIKey is FIHJOSARALCXMF-ZXWNIWTKSA-N. The full InChI is InChI=1S/C46H43NO6.C39H34N2O8/c1-30(31-13-5-2-6-14-31)21-26-38(49)40-42-45(51)53-43(33-17-9-4-10-18-33)41(32-15-7-3-8-16-32)47(42)44(34-22-24-36(25-23-34)52-28-27-48)46(40)37-20-12-11-19-35(37)29-39(46)50;42-20-8-7-9-24-14-19-30-29(23-24)39(38(47)40-30)31(36(44)45)33-37(46)49-34(26-12-5-2-6-13-26)32(25-10-3-1-4-11-25)41(33)35(39)27-15-17-28(18-16-27)48-22-21-43/h2-20,22-25,30,40-44,48H,21,26-29H2,1H3;1-6,10-19,23,31-35,42-43H,8,20-22H2,(H,40,47)(H,44,45)/t30-,40-,41+,42+,43-,44-,46+;31-,32-,33-,34+,35+,39-/m01/s1.
What are the key properties of (3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid;(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenyl-8'-[(4S)-4-phenylpentanoyl]spiro[1H-indene-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?
(3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid;(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenyl-8'-[(4S)-4-phenylpentanoyl]spiro[1H-indene-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione has a molecular weight of 1364.56 g/mol, XLogP of 11.80, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid;(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenyl-8'-[(4S)-4-phenylpentanoyl]spiro[1H-indene-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione is sourced from PubChem (CID 158040516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).