(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

C26H27ClN2O3 — CID 11004883

IUPAC(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
SMILESOc1ccc2c3c1O[C@H]1C4=C(C[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)c1ccccc1[NH2+]4.[Cl-]
InChIInChI=1S/C26H26N2O3.ClH/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14;/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2;1H/t20-,24+,25+,26-;/m1./s1
InChIKeyKNJKRQXCFJCQHC-IDRHMUJXSA-N
MW450.97 g/mol
LogP-0.81
Rot. Bonds2

About (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

(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 (PubChem CID 11004883) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11004883
Molecular FormulaC26H27ClN2O3
Molecular Weight450.97 g/mol
Exact Mass450.17
IUPAC Name(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
SMILESOc1ccc2c3c1O[C@H]1C4=C(C[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)c1ccccc1[NH2+]4.[Cl-]
InChIInChI=1S/C26H26N2O3.ClH/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14;/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2;1H/t20-,24+,25+,26-;/m1./s1
InChIKeyKNJKRQXCFJCQHC-IDRHMUJXSA-N
XLogP-0.81
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 5-0.81
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-(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 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-(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
(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,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-(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
(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
22-(cyclopropylmethyl)-11,14-dioxa-22-azaheptacyclo[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 4429
(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
(4aS,6Z,7aR,12bS)-6-benzylidene-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10002736
6-benzylidene-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 5149021
(1S,2S,21R,29R)-30-(cyclopropylmethyl)-22-oxa-19,30-diazanonacyclo[21.9.1.01,21.02,29.04,20.05,18.06,11.012,17.027,33]tritriaconta-4(20),5(18),6,8,10,12,14,16,23,25,27(33)-undecaene-2,24-diol
CID 54054449
(4R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126683369

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Oc1ccc2c3c1O[C@H]1C4=C(C[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)c1ccccc1[NH2+]4.[Cl-].
What is the InChIKey of (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?
The InChIKey is KNJKRQXCFJCQHC-IDRHMUJXSA-N. The full InChI is InChI=1S/C26H26N2O3.ClH/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14;/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2;1H/t20-,24+,25+,26-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 450.97 g/mol, XLogP of -0.81, 2 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-(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 is sourced from PubChem (CID 11004883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).