(1R,2S,13R,21R)-13,22-dimethyl-2-(3-methylbutoxy)-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-ol

C29H34N2O3 — CID 10983368

IUPAC(1R,2S,13R,21R)-13,22-dimethyl-2-(3-methylbutoxy)-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-ol
SMILESCC(C)CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIInChI=1S/C29H34N2O3/c1-17(2)11-14-33-29-16-20-19-7-5-6-8-21(19)30-26(20)27(3)28(29)12-13-31(4)23(29)15-18-9-10-22(32)25(34-27)24(18)28/h5-10,17,23,30,32H,11-16H2,1-4H3/t23-,27+,28+,29-/m1/s1
InChIKeyPDNNXPXHZMQCLQ-FQYQUSJJSA-N
MW458.60 g/mol
LogP5.04
Rot. Bonds4

About (1R,2S,13R,21R)-13,22-dimethyl-2-(3-methylbutoxy)-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-ol

(1R,2S,13R,21R)-13,22-dimethyl-2-(3-methylbutoxy)-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-ol (PubChem CID 10983368) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is (1R,2S,13R,21R)-13,22-dimethyl-2-(3-methylbutoxy)-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-ol.

Molecular Properties

Compound Name(1R,2S,13R,21R)-13,22-dimethyl-2-(3-methylbutoxy)-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-ol
PubChem CID10983368
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name(1R,2S,13R,21R)-13,22-dimethyl-2-(3-methylbutoxy)-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-ol
SMILESCC(C)CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIInChI=1S/C29H34N2O3/c1-17(2)11-14-33-29-16-20-19-7-5-6-8-21(19)30-26(20)27(3)28(29)12-13-31(4)23(29)15-18-9-10-22(32)25(34-27)24(18)28/h5-10,17,23,30,32H,11-16H2,1-4H3/t23-,27+,28+,29-/m1/s1
InChIKeyPDNNXPXHZMQCLQ-FQYQUSJJSA-N
XLogP5.04
TPSA57.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2S,13R,21R)-13,22-dimethyl-2-(3-methylbutoxy)-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-ol with MolForge

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Related Compounds

(1R,2S,13R)-22-(cyclopropylmethyl)-2-ethoxy-13-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)-heptaen-16-ol
CID 10434211
(1R,2S,13R,21R)-22-(cyclobutylmethyl)-2-ethoxy-13-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)-heptaen-16-ol
CID 10907313
(4R,4aS,12bR)-9-hydroxy-3,7a-dimethyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrobromide
CID 68541581
(4R,4aS,7aR,12bR)-9-hydroxy-3,7a-dimethyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrobromide
CID 68541575
(4R,4aS,7aR,12bR)-3-ethyl-9-hydroxy-7a-methyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68541182
(1S,2S,13R)-2,16-dihydroxy-22-methyl-14-oxa-4,22-diazaheptacyclo[13.9.1.01,13.02,21.03,11.05,10.019,25]pentacosa-3(11),5,7,9,15,17,19(25)-heptaen-12-one
CID 58782587
(4aS,7aR,12bR)-7a-benzyl-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10453946
N-[(1R,2S,13R,21S)-16-hydroxy-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)-heptaen-2-yl]-2-phenylacetamide
CID 15973641
N-[(1R,2S,13R)-16-hydroxy-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)-heptaen-2-yl]pentanamide
CID 71456258
N-[(1R,2S,13R,21R)-16-hydroxy-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)-heptaen-2-yl]heptanamide
CID 10994538
(4R,4aS,7aR,12bS)-9-hydroxy-4a-(3-methylbutoxy)-3-propyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 68538993
(4R,4aS,7aR,12bS)-9-hydroxy-3-methyl-4a-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 11773726

Frequently Asked Questions

What is the IUPAC name of (1R,2S,13R,21R)-13,22-dimethyl-2-(3-methylbutoxy)-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-ol?
The IUPAC name of (1R,2S,13R,21R)-13,22-dimethyl-2-(3-methylbutoxy)-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-ol (CID 10983368) is (1R,2S,13R,21R)-13,22-dimethyl-2-(3-methylbutoxy)-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-ol.
What is the SMILES notation for (1R,2S,13R,21R)-13,22-dimethyl-2-(3-methylbutoxy)-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-ol?
The canonical SMILES for (1R,2S,13R,21R)-13,22-dimethyl-2-(3-methylbutoxy)-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-ol is CC(C)CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5.
What is the InChIKey of (1R,2S,13R,21R)-13,22-dimethyl-2-(3-methylbutoxy)-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-ol?
The InChIKey is PDNNXPXHZMQCLQ-FQYQUSJJSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-17(2)11-14-33-29-16-20-19-7-5-6-8-21(19)30-26(20)27(3)28(29)12-13-31(4)23(29)15-18-9-10-22(32)25(34-27)24(18)28/h5-10,17,23,30,32H,11-16H2,1-4H3/t23-,27+,28+,29-/m1/s1.
What are the key properties of (1R,2S,13R,21R)-13,22-dimethyl-2-(3-methylbutoxy)-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-ol?
(1R,2S,13R,21R)-13,22-dimethyl-2-(3-methylbutoxy)-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-ol has a molecular weight of 458.60 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,13R,21R)-13,22-dimethyl-2-(3-methylbutoxy)-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-ol is sourced from PubChem (CID 10983368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).