(1R,3E,5S,6R,7E,9S,11E,13R,14S,17R,18S)-5,6,14-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraene-2,20-dione

C32H38N2O5 — CID 44610809

IUPAC(1R,3E,5S,6R,7E,9S,11E,13R,14S,17R,18S)-5,6,14-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraene-2,20-dione
SMILESCC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)/C=C/[C@H](O)[C@H](O)/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChIInChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-14,16-17,23,25-26,28-30,33,35,37-38H,8,15H2,1-4H3,(H,34,39)/b10-7+,13-12+,18-14+/t17-,23-,25-,26-,28-,29+,30+,32+/m0/s1
InChIKeyVWKVHGIGUCPWKR-HDCYGHGWSA-N
MW530.67 g/mol
LogP3.53
Rot. Bonds2

About (1R,3E,5S,6R,7E,9S,11E,13R,14S,17R,18S)-5,6,14-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraene-2,20-dione

(1R,3E,5S,6R,7E,9S,11E,13R,14S,17R,18S)-5,6,14-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraene-2,20-dione (PubChem CID 44610809) has the molecular formula C32H38N2O5 and a molecular weight of 530.67 g/mol. Its IUPAC name is (1R,3E,5S,6R,7E,9S,11E,13R,14S,17R,18S)-5,6,14-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraene-2,20-dione.

Molecular Properties

Compound Name(1R,3E,5S,6R,7E,9S,11E,13R,14S,17R,18S)-5,6,14-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraene-2,20-dione
PubChem CID44610809
Molecular FormulaC32H38N2O5
Molecular Weight530.67 g/mol
Exact Mass530.28
IUPAC Name(1R,3E,5S,6R,7E,9S,11E,13R,14S,17R,18S)-5,6,14-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraene-2,20-dione
SMILESCC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)/C=C/[C@H](O)[C@H](O)/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChIInChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-14,16-17,23,25-26,28-30,33,35,37-38H,8,15H2,1-4H3,(H,34,39)/b10-7+,13-12+,18-14+/t17-,23-,25-,26-,28-,29+,30+,32+/m0/s1
InChIKeyVWKVHGIGUCPWKR-HDCYGHGWSA-N
XLogP3.53
TPSA122.65 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3E,5S,6R,7E,9S,11E,13R,14S,17R,18S)-5,6,14-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraene-2,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3E,5S,6R,7E,9S,11E,13R,14S,17R,18S)-5,6,14-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraene-2,20-dione?
The IUPAC name of (1R,3E,5S,6R,7E,9S,11E,13R,14S,17R,18S)-5,6,14-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraene-2,20-dione (CID 44610809) is (1R,3E,5S,6R,7E,9S,11E,13R,14S,17R,18S)-5,6,14-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraene-2,20-dione.
What is the SMILES notation for (1R,3E,5S,6R,7E,9S,11E,13R,14S,17R,18S)-5,6,14-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraene-2,20-dione?
The canonical SMILES for (1R,3E,5S,6R,7E,9S,11E,13R,14S,17R,18S)-5,6,14-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraene-2,20-dione is CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)/C=C/[C@H](O)[C@H](O)/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O.
What is the InChIKey of (1R,3E,5S,6R,7E,9S,11E,13R,14S,17R,18S)-5,6,14-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraene-2,20-dione?
The InChIKey is VWKVHGIGUCPWKR-HDCYGHGWSA-N. The full InChI is InChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-14,16-17,23,25-26,28-30,33,35,37-38H,8,15H2,1-4H3,(H,34,39)/b10-7+,13-12+,18-14+/t17-,23-,25-,26-,28-,29+,30+,32+/m0/s1.
What are the key properties of (1R,3E,5S,6R,7E,9S,11E,13R,14S,17R,18S)-5,6,14-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraene-2,20-dione?
(1R,3E,5S,6R,7E,9S,11E,13R,14S,17R,18S)-5,6,14-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraene-2,20-dione has a molecular weight of 530.67 g/mol, XLogP of 3.53, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,5S,6R,7E,9S,11E,13R,14S,17R,18S)-5,6,14-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraene-2,20-dione is sourced from PubChem (CID 44610809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).