(1S,2S,13R,21R)-22-(3-methylbutyl)-14-oxa-22-aza-11-azoniaheptacyclo[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 chloride

C27H31ClN2O3 — CID 10647933

IUPAC(1S,2S,13R,21R)-22-(3-methylbutyl)-14-oxa-22-aza-11-azoniaheptacyclo[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 chloride
SMILESCC(C)CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2=C(C[C@@]3(O)[C@H]1C5)c1ccccc1[NH2+]2.[Cl-]
InChIInChI=1S/C27H30N2O3.ClH/c1-15(2)9-11-29-12-10-26-22-16-7-8-20(30)24(22)32-25(26)23-18(14-27(26,31)21(29)13-16)17-5-3-4-6-19(17)28-23;/h3-8,15,21,25,28,30-31H,9-14H2,1-2H3;1H/t21-,25+,26+,27-;/m1./s1
InChIKeyPUGKCNRNWOQQJE-ZHXLFDHXSA-N
MW467.01 g/mol
LogP-0.17
Rot. Bonds3

About (1S,2S,13R,21R)-22-(3-methylbutyl)-14-oxa-22-aza-11-azoniaheptacyclo[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 chloride

(1S,2S,13R,21R)-22-(3-methylbutyl)-14-oxa-22-aza-11-azoniaheptacyclo[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 chloride (PubChem CID 10647933) has the molecular formula C27H31ClN2O3 and a molecular weight of 467.01 g/mol. Its IUPAC name is (1S,2S,13R,21R)-22-(3-methylbutyl)-14-oxa-22-aza-11-azoniaheptacyclo[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 chloride.

Molecular Properties

Compound Name(1S,2S,13R,21R)-22-(3-methylbutyl)-14-oxa-22-aza-11-azoniaheptacyclo[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 chloride
PubChem CID10647933
Molecular FormulaC27H31ClN2O3
Molecular Weight467.01 g/mol
Exact Mass466.20
IUPAC Name(1S,2S,13R,21R)-22-(3-methylbutyl)-14-oxa-22-aza-11-azoniaheptacyclo[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 chloride
SMILESCC(C)CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2=C(C[C@@]3(O)[C@H]1C5)c1ccccc1[NH2+]2.[Cl-]
InChIInChI=1S/C27H30N2O3.ClH/c1-15(2)9-11-29-12-10-26-22-16-7-8-20(30)24(22)32-25(26)23-18(14-27(26,31)21(29)13-16)17-5-3-4-6-19(17)28-23;/h3-8,15,21,25,28,30-31H,9-14H2,1-2H3;1H/t21-,25+,26+,27-;/m1./s1
InChIKeyPUGKCNRNWOQQJE-ZHXLFDHXSA-N
XLogP-0.17
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,13R,21R)-22-(3-methylbutyl)-14-oxa-22-aza-11-azoniaheptacyclo[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 chloride with MolForge

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Related Compounds

(1S,2S,13R,21S)-22-(cyclopropylmethyl)-14-oxa-22-aza-11-azoniaheptacyclo[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 chloride
CID 15972198
(1S,2S,13R,21R)-22-(cyclopropylmethyl)-14-oxa-22-aza-11-azoniaheptacyclo[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 chloride
CID 11004883
(4R,4aS,12bS)-4a,9-dihydroxy-3-propyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 162533366
(1S,2S,13S,21R)-22-pentyl-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 46878221
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-6-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 67949182
(1S,2S,13R,21R)-22-(2-phenylethyl)-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 10458677
(1S,7S,8S,20R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol
CID 59044885
(4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(3-methylbutoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
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(1S,2S,6R,14R,15R)-N-benzyl-11,15-dihydroxy-N-methyl-5-(3-methylbutyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide
CID 142537133
(1S,2S,13R,21R)-22-(cyclopropylmethyl)-6-phenyl-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 10505226
(1S,2S,8S,9S,13R,21R,25R,33S)-12,34-dimethyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.06,22.08,13.09,21.031,37.019,38]octatriaconta-4,6(22),15(38),16,18,23,27,29,31(37)-nonaene-2,8,18,28-tetrol
CID 15967563
(4R,4aS,7aR)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70950653

Frequently Asked Questions

What is the IUPAC name of (1S,2S,13R,21R)-22-(3-methylbutyl)-14-oxa-22-aza-11-azoniaheptacyclo[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 chloride?
The IUPAC name of (1S,2S,13R,21R)-22-(3-methylbutyl)-14-oxa-22-aza-11-azoniaheptacyclo[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 chloride (CID 10647933) is (1S,2S,13R,21R)-22-(3-methylbutyl)-14-oxa-22-aza-11-azoniaheptacyclo[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 chloride.
What is the SMILES notation for (1S,2S,13R,21R)-22-(3-methylbutyl)-14-oxa-22-aza-11-azoniaheptacyclo[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 chloride?
The canonical SMILES for (1S,2S,13R,21R)-22-(3-methylbutyl)-14-oxa-22-aza-11-azoniaheptacyclo[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 chloride is CC(C)CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2=C(C[C@@]3(O)[C@H]1C5)c1ccccc1[NH2+]2.[Cl-].
What is the InChIKey of (1S,2S,13R,21R)-22-(3-methylbutyl)-14-oxa-22-aza-11-azoniaheptacyclo[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 chloride?
The InChIKey is PUGKCNRNWOQQJE-ZHXLFDHXSA-N. The full InChI is InChI=1S/C27H30N2O3.ClH/c1-15(2)9-11-29-12-10-26-22-16-7-8-20(30)24(22)32-25(26)23-18(14-27(26,31)21(29)13-16)17-5-3-4-6-19(17)28-23;/h3-8,15,21,25,28,30-31H,9-14H2,1-2H3;1H/t21-,25+,26+,27-;/m1./s1.
What are the key properties of (1S,2S,13R,21R)-22-(3-methylbutyl)-14-oxa-22-aza-11-azoniaheptacyclo[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 chloride?
(1S,2S,13R,21R)-22-(3-methylbutyl)-14-oxa-22-aza-11-azoniaheptacyclo[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 chloride has a molecular weight of 467.01 g/mol, XLogP of -0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,13R,21R)-22-(3-methylbutyl)-14-oxa-22-aza-11-azoniaheptacyclo[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 chloride is sourced from PubChem (CID 10647933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).