(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

C29H32N2O3 — CID 10434211

IUPAC(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
SMILESCCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)C2C5
InChIInChI=1S/C29H32N2O3/c1-3-33-29-15-20-19-6-4-5-7-21(19)30-26(20)27(2)28(29)12-13-31(16-17-8-9-17)23(29)14-18-10-11-22(32)25(34-27)24(18)28/h4-7,10-11,17,23,30,32H,3,8-9,12-16H2,1-2H3/t23?,27-,28-,29+/m0/s1
InChIKeyOMUSJJBIQWMCAN-PCYNRASCSA-N
MW456.59 g/mol
LogP4.79
Rot. Bonds4

About (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

(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 (PubChem CID 10434211) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10434211
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name(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
SMILESCCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)C2C5
InChIInChI=1S/C29H32N2O3/c1-3-33-29-15-20-19-6-4-5-7-21(19)30-26(20)27(2)28(29)12-13-31(16-17-8-9-17)23(29)14-18-10-11-22(32)25(34-27)24(18)28/h4-7,10-11,17,23,30,32H,3,8-9,12-16H2,1-2H3/t23?,27-,28-,29+/m0/s1
InChIKeyOMUSJJBIQWMCAN-PCYNRASCSA-N
XLogP4.79
TPSA57.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
(21S)-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 3034754
(13R,21R)-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 130292268
(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,21S)-22-(cyclopropylmethyl)-2-methoxy-11-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 15977040
(4R,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-7a-methyl-4a-propoxy-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 69036845
(4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-7a-methyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10368193
(1R,13S,14R)-24-(cyclopropylmethyl)-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaene-13,19,20-triol
CID 130292269
N,N'-bis[4-(2-methoxyanilino)butyl]hexane-1,6-diamine;(2S,13R)-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 163858489
3-(cyclopropylmethyl)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4a,7,7a-trimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 123724894
(1R,9S,10S)-17-(cyclopropylmethyl)-10-ethoxy-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 21456596

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)C2C5.
What is the InChIKey of (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?
The InChIKey is OMUSJJBIQWMCAN-PCYNRASCSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-3-33-29-15-20-19-6-4-5-7-21(19)30-26(20)27(2)28(29)12-13-31(16-17-8-9-17)23(29)14-18-10-11-22(32)25(34-27)24(18)28/h4-7,10-11,17,23,30,32H,3,8-9,12-16H2,1-2H3/t23?,27-,28-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 456.59 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10434211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).