(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

C32H29ClN2O3 — CID 15537897

IUPAC(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
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2Cc2ccc(Cl)cc2)C[C@@]3(O)[C@H]1C5
InChIInChI=1S/C32H29ClN2O3/c1-2-14-34-15-13-31-27-20-9-12-25(36)29(27)38-30(31)28-23(17-32(31,37)26(34)16-20)22-5-3-4-6-24(22)35(28)18-19-7-10-21(33)11-8-19/h2-12,26,30,36-37H,1,13-18H2/t26-,30+,31+,32-/m1/s1
InChIKeyCTWJRZHPEWMRTA-SSHYCOHZSA-N
MW525.05 g/mol
LogP5.52
Rot. Bonds4

About (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

(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 (PubChem CID 15537897) has the molecular formula C32H29ClN2O3 and a molecular weight of 525.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15537897
Molecular FormulaC32H29ClN2O3
Molecular Weight525.05 g/mol
Exact Mass524.19
IUPAC Name(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
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2Cc2ccc(Cl)cc2)C[C@@]3(O)[C@H]1C5
InChIInChI=1S/C32H29ClN2O3/c1-2-14-34-15-13-31-27-20-9-12-25(36)29(27)38-30(31)28-23(17-32(31,37)26(34)16-20)22-5-3-4-6-24(22)35(28)18-19-7-10-21(33)11-8-19/h2-12,26,30,36-37H,1,13-18H2/t26-,30+,31+,32-/m1/s1
InChIKeyCTWJRZHPEWMRTA-SSHYCOHZSA-N
XLogP5.52
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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)-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
(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)-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
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
(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
(4R,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 66624200
(4R,4aS,7aR)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13303884
(4aR,7aR)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13303879
(4R,4aS,7Z,7aR,12bS)-7-[(Z)-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 5485208

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2Cc2ccc(Cl)cc2)C[C@@]3(O)[C@H]1C5.
What is the InChIKey of (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?
The InChIKey is CTWJRZHPEWMRTA-SSHYCOHZSA-N. The full InChI is InChI=1S/C32H29ClN2O3/c1-2-14-34-15-13-31-27-20-9-12-25(36)29(27)38-30(31)28-23(17-32(31,37)26(34)16-20)22-5-3-4-6-24(22)35(28)18-19-7-10-21(33)11-8-19/h2-12,26,30,36-37H,1,13-18H2/t26-,30+,31+,32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 525.05 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15537897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).