(1S,2S)-11-benzyl-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol

C30H28N2O3 — CID 130467441

IUPAC(1S,2S)-11-benzyl-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
SMILESCN1CC[C@]23c4c5ccc(O)c4OC2c2c(c4ccccc4n2Cc2ccccc2)C[C@@]3(O)C1C5
InChIInChI=1S/C30H28N2O3/c1-31-14-13-29-25-19-11-12-23(33)27(25)35-28(29)26-21(16-30(29,34)24(31)15-19)20-9-5-6-10-22(20)32(26)17-18-7-3-2-4-8-18/h2-12,24,28,33-34H,13-17H2,1H3/t24?,28?,29-,30+/m0/s1
InChIKeyGJYJRFIITADKJM-AJDQHCTRSA-N
MW464.57 g/mol
LogP4.31
Rot. Bonds2

About (1S,2S)-11-benzyl-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol

(1S,2S)-11-benzyl-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol (PubChem CID 130467441) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is (1S,2S)-11-benzyl-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol.

Molecular Properties

Compound Name(1S,2S)-11-benzyl-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
PubChem CID130467441
Molecular FormulaC30H28N2O3
Molecular Weight464.57 g/mol
Exact Mass464.21
IUPAC Name(1S,2S)-11-benzyl-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
SMILESCN1CC[C@]23c4c5ccc(O)c4OC2c2c(c4ccccc4n2Cc2ccccc2)C[C@@]3(O)C1C5
InChIInChI=1S/C30H28N2O3/c1-31-14-13-29-25-19-11-12-23(33)27(25)35-28(29)26-21(16-30(29,34)24(31)15-19)20-9-5-6-10-22(20)32(26)17-18-7-3-2-4-8-18/h2-12,24,28,33-34H,13-17H2,1H3/t24?,28?,29-,30+/m0/s1
InChIKeyGJYJRFIITADKJM-AJDQHCTRSA-N
XLogP4.31
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S)-11-benzyl-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,13R,21R)-11-benzyl-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 156599075
(1S,2S,13R,21R)-11-[(4-chlorophenyl)methyl]-22-prop-2-enyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 15537897
(1S,2S,13R,21R)-11-[(2-aminophenyl)methyl]-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 10346565
(1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 15967564
2-[4-[[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-11-yl]methyl]anilino]-N-[4-[[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-11-yl]methyl]phenyl]acetamide
CID 10034114
(1S,2S,13R,21R)-22-(cyclopropylmethyl)-9-methyl-11-[(3-methylphenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 11261114
(1S,2S,10S,15R,23R)-24-(2-phenylethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5(28),6,8,17,19,21(27)-heptaene-2,10,18-triol
CID 90957220
2-bromo-N-[2-[[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-11-yl]methyl]phenyl]acetamide
CID 10326794
2-[4,7-bis(carboxylatomethyl)-10-[3-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-11-yl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+)
CID 22836679
1-[(1S,2S,9R,17R)-2,12-dihydroxy-7,18-dimethyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpentan-3-one
CID 42608549
N-[(1S)-2,17-dihydroxy-23-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-5-yl]acetamide
CID 136601302
[(1S,2S,13R,21R)-11-[(3-acetamidophenyl)methyl]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-yl] acetate
CID 10416195

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-11-benzyl-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol?
The IUPAC name of (1S,2S)-11-benzyl-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol (CID 130467441) is (1S,2S)-11-benzyl-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol.
What is the SMILES notation for (1S,2S)-11-benzyl-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol?
The canonical SMILES for (1S,2S)-11-benzyl-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol is CN1CC[C@]23c4c5ccc(O)c4OC2c2c(c4ccccc4n2Cc2ccccc2)C[C@@]3(O)C1C5.
What is the InChIKey of (1S,2S)-11-benzyl-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol?
The InChIKey is GJYJRFIITADKJM-AJDQHCTRSA-N. The full InChI is InChI=1S/C30H28N2O3/c1-31-14-13-29-25-19-11-12-23(33)27(25)35-28(29)26-21(16-30(29,34)24(31)15-19)20-9-5-6-10-22(20)32(26)17-18-7-3-2-4-8-18/h2-12,24,28,33-34H,13-17H2,1H3/t24?,28?,29-,30+/m0/s1.
What are the key properties of (1S,2S)-11-benzyl-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol?
(1S,2S)-11-benzyl-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol has a molecular weight of 464.57 g/mol, XLogP of 4.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-11-benzyl-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol is sourced from PubChem (CID 130467441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).