(1R,3S,7R,8S,10R,11E,13S,15E,17R,18S,20R,21S,22R,23S)-10-hydroxy-7-[(2R,3S,4R)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]-23-(1H-indol-3-ylmethyl)-11,13,20,21-tetramethyl-19-oxa-24-azapentacyclo[15.8.0.01,22.03,8.018,20]pentacosa-5,11,15-triene-2,9,25-trione

C45H54N2O7 — CID 139591147

IUPAC(1R,3S,7R,8S,10R,11E,13S,15E,17R,18S,20R,21S,22R,23S)-10-hydroxy-7-[(2R,3S,4R)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]-23-(1H-indol-3-ylmethyl)-11,13,20,21-tetramethyl-19-oxa-24-azapentacyclo[15.8.0.01,22.03,8.018,20]pentacosa-5,11,15-triene-2,9,25-trione
SMILESC/C=C/C=C/[C@@H]1CO[C@H]([C@@H]2C=CC[C@@H]3C(=O)[C@@]45C(=O)N[C@@H](Cc6c[nH]c7ccccc67)[C@@H]4[C@H](C)[C@@]4(C)O[C@H]4[C@@H]5/C=C/C[C@H](C)/C=C(\C)[C@@H](O)C(=O)[C@@H]23)[C@H]1O
InChIInChI=1S/C45H54N2O7/c1-6-7-8-14-27-23-53-40(38(27)49)30-16-12-17-31-35(30)39(50)37(48)25(3)20-24(2)13-11-18-32-42-44(5,54-42)26(4)36-34(47-43(52)45(32,36)41(31)51)21-28-22-46-33-19-10-9-15-29(28)33/h6-12,14-16,18-20,22,24,26-27,30-32,34-38,40,42,46,48-49H,13,17,21,23H2,1-5H3,(H,47,52)/b7-6+,14-8+,18-11+,25-20+/t24-,26-,27+,30+,31-,32-,34-,35-,36-,37+,38-,40+,42-,44+,45-/m0/s1
InChIKeyWAKBAVPLHLJHKP-UBZNKHGNSA-N
MW734.93 g/mol
LogP5.59
Rot. Bonds5

About (1R,3S,7R,8S,10R,11E,13S,15E,17R,18S,20R,21S,22R,23S)-10-hydroxy-7-[(2R,3S,4R)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]-23-(1H-indol-3-ylmethyl)-11,13,20,21-tetramethyl-19-oxa-24-azapentacyclo[15.8.0.01,22.03,8.018,20]pentacosa-5,11,15-triene-2,9,25-trione

(1R,3S,7R,8S,10R,11E,13S,15E,17R,18S,20R,21S,22R,23S)-10-hydroxy-7-[(2R,3S,4R)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]-23-(1H-indol-3-ylmethyl)-11,13,20,21-tetramethyl-19-oxa-24-azapentacyclo[15.8.0.01,22.03,8.018,20]pentacosa-5,11,15-triene-2,9,25-trione (PubChem CID 139591147) has the molecular formula C45H54N2O7 and a molecular weight of 734.93 g/mol. Its IUPAC name is (1R,3S,7R,8S,10R,11E,13S,15E,17R,18S,20R,21S,22R,23S)-10-hydroxy-7-[(2R,3S,4R)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]-23-(1H-indol-3-ylmethyl)-11,13,20,21-tetramethyl-19-oxa-24-azapentacyclo[15.8.0.01,22.03,8.018,20]pentacosa-5,11,15-triene-2,9,25-trione.

Molecular Properties

Compound Name(1R,3S,7R,8S,10R,11E,13S,15E,17R,18S,20R,21S,22R,23S)-10-hydroxy-7-[(2R,3S,4R)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]-23-(1H-indol-3-ylmethyl)-11,13,20,21-tetramethyl-19-oxa-24-azapentacyclo[15.8.0.01,22.03,8.018,20]pentacosa-5,11,15-triene-2,9,25-trione
PubChem CID139591147
Molecular FormulaC45H54N2O7
Molecular Weight734.93 g/mol
Exact Mass734.39
IUPAC Name(1R,3S,7R,8S,10R,11E,13S,15E,17R,18S,20R,21S,22R,23S)-10-hydroxy-7-[(2R,3S,4R)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]-23-(1H-indol-3-ylmethyl)-11,13,20,21-tetramethyl-19-oxa-24-azapentacyclo[15.8.0.01,22.03,8.018,20]pentacosa-5,11,15-triene-2,9,25-trione
SMILESC/C=C/C=C/[C@@H]1CO[C@H]([C@@H]2C=CC[C@@H]3C(=O)[C@@]45C(=O)N[C@@H](Cc6c[nH]c7ccccc67)[C@@H]4[C@H](C)[C@@]4(C)O[C@H]4[C@@H]5/C=C/C[C@H](C)/C=C(\C)[C@@H](O)C(=O)[C@@H]23)[C@H]1O
InChIInChI=1S/C45H54N2O7/c1-6-7-8-14-27-23-53-40(38(27)49)30-16-12-17-31-35(30)39(50)37(48)25(3)20-24(2)13-11-18-32-42-44(5,54-42)26(4)36-34(47-43(52)45(32,36)41(31)51)21-28-22-46-33-19-10-9-15-29(28)33/h6-12,14-16,18-20,22,24,26-27,30-32,34-38,40,42,46,48-49H,13,17,21,23H2,1-5H3,(H,47,52)/b7-6+,14-8+,18-11+,25-20+/t24-,26-,27+,30+,31-,32-,34-,35-,36-,37+,38-,40+,42-,44+,45-/m0/s1
InChIKeyWAKBAVPLHLJHKP-UBZNKHGNSA-N
XLogP5.59
TPSA141.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.93
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3S,7R,8S,10R,11E,13S,15E,17R,18S,20R,21S,22R,23S)-10-hydroxy-7-[(2R,3S,4R)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]-23-(1H-indol-3-ylmethyl)-11,13,20,21-tetramethyl-19-oxa-24-azapentacyclo[15.8.0.01,22.03,8.018,20]pentacosa-5,11,15-triene-2,9,25-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7R,8S,10R,11E,13S,15E,17R,18S,20R,21S,22R,23S)-10-hydroxy-7-[(2R,3S,4R)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]-23-(1H-indol-3-ylmethyl)-11,13,20,21-tetramethyl-19-oxa-24-azapentacyclo[15.8.0.01,22.03,8.018,20]pentacosa-5,11,15-triene-2,9,25-trione?
The IUPAC name of (1R,3S,7R,8S,10R,11E,13S,15E,17R,18S,20R,21S,22R,23S)-10-hydroxy-7-[(2R,3S,4R)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]-23-(1H-indol-3-ylmethyl)-11,13,20,21-tetramethyl-19-oxa-24-azapentacyclo[15.8.0.01,22.03,8.018,20]pentacosa-5,11,15-triene-2,9,25-trione (CID 139591147) is (1R,3S,7R,8S,10R,11E,13S,15E,17R,18S,20R,21S,22R,23S)-10-hydroxy-7-[(2R,3S,4R)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]-23-(1H-indol-3-ylmethyl)-11,13,20,21-tetramethyl-19-oxa-24-azapentacyclo[15.8.0.01,22.03,8.018,20]pentacosa-5,11,15-triene-2,9,25-trione.
What is the SMILES notation for (1R,3S,7R,8S,10R,11E,13S,15E,17R,18S,20R,21S,22R,23S)-10-hydroxy-7-[(2R,3S,4R)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]-23-(1H-indol-3-ylmethyl)-11,13,20,21-tetramethyl-19-oxa-24-azapentacyclo[15.8.0.01,22.03,8.018,20]pentacosa-5,11,15-triene-2,9,25-trione?
The canonical SMILES for (1R,3S,7R,8S,10R,11E,13S,15E,17R,18S,20R,21S,22R,23S)-10-hydroxy-7-[(2R,3S,4R)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]-23-(1H-indol-3-ylmethyl)-11,13,20,21-tetramethyl-19-oxa-24-azapentacyclo[15.8.0.01,22.03,8.018,20]pentacosa-5,11,15-triene-2,9,25-trione is C/C=C/C=C/[C@@H]1CO[C@H]([C@@H]2C=CC[C@@H]3C(=O)[C@@]45C(=O)N[C@@H](Cc6c[nH]c7ccccc67)[C@@H]4[C@H](C)[C@@]4(C)O[C@H]4[C@@H]5/C=C/C[C@H](C)/C=C(\C)[C@@H](O)C(=O)[C@@H]23)[C@H]1O.
What is the InChIKey of (1R,3S,7R,8S,10R,11E,13S,15E,17R,18S,20R,21S,22R,23S)-10-hydroxy-7-[(2R,3S,4R)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]-23-(1H-indol-3-ylmethyl)-11,13,20,21-tetramethyl-19-oxa-24-azapentacyclo[15.8.0.01,22.03,8.018,20]pentacosa-5,11,15-triene-2,9,25-trione?
The InChIKey is WAKBAVPLHLJHKP-UBZNKHGNSA-N. The full InChI is InChI=1S/C45H54N2O7/c1-6-7-8-14-27-23-53-40(38(27)49)30-16-12-17-31-35(30)39(50)37(48)25(3)20-24(2)13-11-18-32-42-44(5,54-42)26(4)36-34(47-43(52)45(32,36)41(31)51)21-28-22-46-33-19-10-9-15-29(28)33/h6-12,14-16,18-20,22,24,26-27,30-32,34-38,40,42,46,48-49H,13,17,21,23H2,1-5H3,(H,47,52)/b7-6+,14-8+,18-11+,25-20+/t24-,26-,27+,30+,31-,32-,34-,35-,36-,37+,38-,40+,42-,44+,45-/m0/s1.
What are the key properties of (1R,3S,7R,8S,10R,11E,13S,15E,17R,18S,20R,21S,22R,23S)-10-hydroxy-7-[(2R,3S,4R)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]-23-(1H-indol-3-ylmethyl)-11,13,20,21-tetramethyl-19-oxa-24-azapentacyclo[15.8.0.01,22.03,8.018,20]pentacosa-5,11,15-triene-2,9,25-trione?
(1R,3S,7R,8S,10R,11E,13S,15E,17R,18S,20R,21S,22R,23S)-10-hydroxy-7-[(2R,3S,4R)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]-23-(1H-indol-3-ylmethyl)-11,13,20,21-tetramethyl-19-oxa-24-azapentacyclo[15.8.0.01,22.03,8.018,20]pentacosa-5,11,15-triene-2,9,25-trione has a molecular weight of 734.93 g/mol, XLogP of 5.59, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7R,8S,10R,11E,13S,15E,17R,18S,20R,21S,22R,23S)-10-hydroxy-7-[(2R,3S,4R)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]-23-(1H-indol-3-ylmethyl)-11,13,20,21-tetramethyl-19-oxa-24-azapentacyclo[15.8.0.01,22.03,8.018,20]pentacosa-5,11,15-triene-2,9,25-trione is sourced from PubChem (CID 139591147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).