(10S,13S,16S)-6-hydroxy-13-methyl-10-propan-2-yl-16-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-8,11,14-trione

C34H43N5O7 — CID 166615579

IUPAC(10S,13S,16S)-6-hydroxy-13-methyl-10-propan-2-yl-16-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-8,11,14-trione
SMILESCC(C)[C@@H]1NC(=O)c2cc(ccc2O)Oc2ccc(cc2)C[C@@H](C(=O)N2CCC(C(=O)N3CCCC3)CC2)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C34H43N5O7/c1-20(2)29-32(43)35-21(3)30(41)36-27(34(45)39-16-12-23(13-17-39)33(44)38-14-4-5-15-38)18-22-6-8-24(9-7-22)46-25-10-11-28(40)26(19-25)31(42)37-29/h6-11,19-21,23,27,29,40H,4-5,12-18H2,1-3H3,(H,35,43)(H,36,41)(H,37,42)/t21-,27-,29-/m0/s1
InChIKeyZZVLQRUKUPEKAZ-SSKOMTKWSA-N
MW633.75 g/mol
LogP2.35
Rot. Bonds3

About (10S,13S,16S)-6-hydroxy-13-methyl-10-propan-2-yl-16-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-8,11,14-trione

(10S,13S,16S)-6-hydroxy-13-methyl-10-propan-2-yl-16-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-8,11,14-trione (PubChem CID 166615579) has the molecular formula C34H43N5O7 and a molecular weight of 633.75 g/mol. Its IUPAC name is (10S,13S,16S)-6-hydroxy-13-methyl-10-propan-2-yl-16-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-8,11,14-trione.

Molecular Properties

Compound Name(10S,13S,16S)-6-hydroxy-13-methyl-10-propan-2-yl-16-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-8,11,14-trione
PubChem CID166615579
Molecular FormulaC34H43N5O7
Molecular Weight633.75 g/mol
Exact Mass633.32
IUPAC Name(10S,13S,16S)-6-hydroxy-13-methyl-10-propan-2-yl-16-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-8,11,14-trione
SMILESCC(C)[C@@H]1NC(=O)c2cc(ccc2O)Oc2ccc(cc2)C[C@@H](C(=O)N2CCC(C(=O)N3CCCC3)CC2)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C34H43N5O7/c1-20(2)29-32(43)35-21(3)30(41)36-27(34(45)39-16-12-23(13-17-39)33(44)38-14-4-5-15-38)18-22-6-8-24(9-7-22)46-25-10-11-28(40)26(19-25)31(42)37-29/h6-11,19-21,23,27,29,40H,4-5,12-18H2,1-3H3,(H,35,43)(H,36,41)(H,37,42)/t21-,27-,29-/m0/s1
InChIKeyZZVLQRUKUPEKAZ-SSKOMTKWSA-N
XLogP2.35
TPSA157.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.75
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (10S,13S,16S)-6-hydroxy-13-methyl-10-propan-2-yl-16-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-8,11,14-trione with MolForge

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Related Compounds

(10S,13S,16S)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-(1,3-thiazol-4-ylmethyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
CID 166618614
(10S,13S,16R)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
CID 166622620
(10S,13S,16S)-N-[(3-cyanophenyl)methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
CID 166621923
(10S,13S,16S)-6-hydroxy-10-[(1R)-1-hydroxyethyl]-13-methyl-N-(2-morpholin-4-ylethyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
CID 166614417
(10S,13S,16S)-6-hydroxy-10-[(1R)-1-hydroxyethyl]-13-methyl-N-(oxan-4-ylmethyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
CID 166617626
(10S,13S,16S)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
CID 166622253
(6S,12R,15S,18S)-18-[4-(hydroxymethyl)piperidine-1-carbonyl]-15-methyl-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone
CID 131947324
(4S,7R,10S,14S)-14-(4-acetyl-1,4-diazepane-1-carbonyl)-4-methyl-7,10-di(propan-2-yl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone
CID 133075254
(4S,7R,10S,14S)-4-methyl-14-(4-methyl-1,4-diazepane-1-carbonyl)-7,10-di(propan-2-yl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone
CID 133075818
(4S,7R,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-4,7-di(propan-2-yl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
CID 155991176
(10R,13S,16S)-10-benzyl-16-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-13-(2-methylpropyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-8,11,14-trione
CID 131928336
(4R,7R,11S)-11-(4-methyl-1,4-diazepane-1-carbonyl)-4-(2-methylpropyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133079897

Frequently Asked Questions

What is the IUPAC name of (10S,13S,16S)-6-hydroxy-13-methyl-10-propan-2-yl-16-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-8,11,14-trione?
The IUPAC name of (10S,13S,16S)-6-hydroxy-13-methyl-10-propan-2-yl-16-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-8,11,14-trione (CID 166615579) is (10S,13S,16S)-6-hydroxy-13-methyl-10-propan-2-yl-16-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-8,11,14-trione.
What is the SMILES notation for (10S,13S,16S)-6-hydroxy-13-methyl-10-propan-2-yl-16-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-8,11,14-trione?
The canonical SMILES for (10S,13S,16S)-6-hydroxy-13-methyl-10-propan-2-yl-16-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-8,11,14-trione is CC(C)[C@@H]1NC(=O)c2cc(ccc2O)Oc2ccc(cc2)C[C@@H](C(=O)N2CCC(C(=O)N3CCCC3)CC2)NC(=O)[C@H](C)NC1=O.
What is the InChIKey of (10S,13S,16S)-6-hydroxy-13-methyl-10-propan-2-yl-16-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-8,11,14-trione?
The InChIKey is ZZVLQRUKUPEKAZ-SSKOMTKWSA-N. The full InChI is InChI=1S/C34H43N5O7/c1-20(2)29-32(43)35-21(3)30(41)36-27(34(45)39-16-12-23(13-17-39)33(44)38-14-4-5-15-38)18-22-6-8-24(9-7-22)46-25-10-11-28(40)26(19-25)31(42)37-29/h6-11,19-21,23,27,29,40H,4-5,12-18H2,1-3H3,(H,35,43)(H,36,41)(H,37,42)/t21-,27-,29-/m0/s1.
What are the key properties of (10S,13S,16S)-6-hydroxy-13-methyl-10-propan-2-yl-16-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-8,11,14-trione?
(10S,13S,16S)-6-hydroxy-13-methyl-10-propan-2-yl-16-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-8,11,14-trione has a molecular weight of 633.75 g/mol, XLogP of 2.35, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,16S)-6-hydroxy-13-methyl-10-propan-2-yl-16-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-8,11,14-trione is sourced from PubChem (CID 166615579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).