(1R,3R,4Z,8Z,15R,18R,19R,20S)-2,11-dihydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,14,16-trione

About (1R,3R,4Z,8Z,15R,18R,19R,20S)-2,11-dihydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,14,16-trione

(1R,3R,4Z,8Z,15R,18R,19R,20S)-2,11-dihydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,14,16-trione (PubChem CID 177495046) has the molecular formula C32H38N2O6 and a molecular weight of 546.66 g/mol. Its IUPAC name is (1R,3R,4Z,8Z,15R,18R,19R,20S)-2,11-dihydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,14,16-trione.

Molecular Properties

Compound Name	(1R,3R,4Z,8Z,15R,18R,19R,20S)-2,11-dihydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,14,16-trione
PubChem CID	177495046
Molecular Formula	C32H38N2O6
Molecular Weight	546.66 g/mol
Exact Mass	546.27
IUPAC Name	(1R,3R,4Z,8Z,15R,18R,19R,20S)-2,11-dihydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,14,16-trione
SMILES	C/C1=C/C(C)C/C=C\[C@H]2C(O)[C@]3(C)O[C@@]4(Cc5c[nH]c6ccccc56)NC(=O)[C@@]2(C(=O)CCC(O)C1=O)[C@H]4[C@@H]3C
InChI	InChI=1S/C32H38N2O6/c1-17-8-7-10-22-28(38)30(4)19(3)27-31(40-30,15-20-16-33-23-11-6-5-9-21(20)23)34-29(39)32(22,27)25(36)13-12-24(35)26(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,24,27-28,33,35,38H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7-,18-14-/t17?,19-,22-,24?,27-,28?,30+,31+,32-/m0/s1
InChIKey	CVOHSTWUORXTFP-VHKGAKQXSA-N
XLogP	3.38
TPSA	128.72 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	2
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4Z,8Z,15R,18R,19R,20S)-2,11-dihydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,14,16-trione?

The IUPAC name of (1R,3R,4Z,8Z,15R,18R,19R,20S)-2,11-dihydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,14,16-trione (CID 177495046) is (1R,3R,4Z,8Z,15R,18R,19R,20S)-2,11-dihydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,14,16-trione.

What is the SMILES notation for (1R,3R,4Z,8Z,15R,18R,19R,20S)-2,11-dihydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,14,16-trione?

The canonical SMILES for (1R,3R,4Z,8Z,15R,18R,19R,20S)-2,11-dihydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,14,16-trione is C/C1=C/C(C)C/C=C\[C@H]2C(O)[C@]3(C)O[C@@]4(Cc5c[nH]c6ccccc56)NC(=O)[C@@]2(C(=O)CCC(O)C1=O)[C@H]4[C@@H]3C.

What is the InChIKey of (1R,3R,4Z,8Z,15R,18R,19R,20S)-2,11-dihydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,14,16-trione?

The InChIKey is CVOHSTWUORXTFP-VHKGAKQXSA-N. The full InChI is InChI=1S/C32H38N2O6/c1-17-8-7-10-22-28(38)30(4)19(3)27-31(40-30,15-20-16-33-23-11-6-5-9-21(20)23)34-29(39)32(22,27)25(36)13-12-24(35)26(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,24,27-28,33,35,38H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7-,18-14-/t17?,19-,22-,24?,27-,28?,30+,31+,32-/m0/s1.

What are the key properties of (1R,3R,4Z,8Z,15R,18R,19R,20S)-2,11-dihydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,14,16-trione?

(1R,3R,4Z,8Z,15R,18R,19R,20S)-2,11-dihydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,14,16-trione has a molecular weight of 546.66 g/mol, XLogP of 3.38, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,4Z,8Z,15R,18R,19R,20S)-2,11-dihydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,14,16-trione is sourced from PubChem (CID 177495046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).