(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

C30H34N2O3 — CID 10907313

IUPAC(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
SMILESCCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(CC1CCC1)[C@@H]2C5
InChIInChI=1S/C30H34N2O3/c1-3-34-30-16-21-20-9-4-5-10-22(20)31-27(21)28(2)29(30)13-14-32(17-18-7-6-8-18)24(30)15-19-11-12-23(33)26(35-28)25(19)29/h4-5,9-12,18,24,31,33H,3,6-8,13-17H2,1-2H3/t24-,28+,29+,30-/m1/s1
InChIKeyRQIZRMQZYUKQBF-QVDUQQMDSA-N
MW470.61 g/mol
LogP5.18
Rot. Bonds4

About (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

(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 (PubChem CID 10907313) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10907313
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC Name(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
SMILESCCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(CC1CCC1)[C@@H]2C5
InChIInChI=1S/C30H34N2O3/c1-3-34-30-16-21-20-9-4-5-10-22(20)31-27(21)28(2)29(30)13-14-32(17-18-7-6-8-18)24(30)15-19-11-12-23(33)26(35-28)25(19)29/h4-5,9-12,18,24,31,33H,3,6-8,13-17H2,1-2H3/t24-,28+,29+,30-/m1/s1
InChIKeyRQIZRMQZYUKQBF-QVDUQQMDSA-N
XLogP5.18
TPSA57.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 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)-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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(CC1CCC1)[C@@H]2C5.
What is the InChIKey of (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?
The InChIKey is RQIZRMQZYUKQBF-QVDUQQMDSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-3-34-30-16-21-20-9-4-5-10-22(20)31-27(21)28(2)29(30)13-14-32(17-18-7-6-8-18)24(30)15-19-11-12-23(33)26(35-28)25(19)29/h4-5,9-12,18,24,31,33H,3,6-8,13-17H2,1-2H3/t24-,28+,29+,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 470.61 g/mol, XLogP of 5.18, 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)-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 is sourced from PubChem (CID 10907313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).