(2R,14R)-14-(dimethylamino)-2-(hydroxymethyl)-17-methoxy-9,18-dimethyl-10-prop-2-enoxy-5,7-dioxa-1-azapentacyclo[11.9.0.03,11.04,8.015,20]docosa-3,8,10,15(20),16,18-hexaen-16-ol

C28H36N2O6 — CID 142096650

IUPAC(2R,14R)-14-(dimethylamino)-2-(hydroxymethyl)-17-methoxy-9,18-dimethyl-10-prop-2-enoxy-5,7-dioxa-1-azapentacyclo[11.9.0.03,11.04,8.015,20]docosa-3,8,10,15(20),16,18-hexaen-16-ol
SMILESC=CCOc1c(C)c2c(c3c1CC1[C@H](N(C)C)c4c(cc(C)c(OC)c4O)CCN1[C@H]3CO)OCO2
InChIInChI=1S/C28H36N2O6/c1-7-10-34-26-16(3)27-28(36-14-35-27)22-18(26)12-19-23(29(4)5)21-17(8-9-30(19)20(22)13-31)11-15(2)25(33-6)24(21)32/h7,11,19-20,23,31-32H,1,8-10,12-14H2,2-6H3/t19?,20-,23-/m0/s1
InChIKeyATKNEBCLTZGRRK-MQBGSOHWSA-N
MW496.60 g/mol
LogP3.43
Rot. Bonds6

About (2R,14R)-14-(dimethylamino)-2-(hydroxymethyl)-17-methoxy-9,18-dimethyl-10-prop-2-enoxy-5,7-dioxa-1-azapentacyclo[11.9.0.03,11.04,8.015,20]docosa-3,8,10,15(20),16,18-hexaen-16-ol

(2R,14R)-14-(dimethylamino)-2-(hydroxymethyl)-17-methoxy-9,18-dimethyl-10-prop-2-enoxy-5,7-dioxa-1-azapentacyclo[11.9.0.03,11.04,8.015,20]docosa-3,8,10,15(20),16,18-hexaen-16-ol (PubChem CID 142096650) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is (2R,14R)-14-(dimethylamino)-2-(hydroxymethyl)-17-methoxy-9,18-dimethyl-10-prop-2-enoxy-5,7-dioxa-1-azapentacyclo[11.9.0.03,11.04,8.015,20]docosa-3,8,10,15(20),16,18-hexaen-16-ol.

Molecular Properties

Compound Name(2R,14R)-14-(dimethylamino)-2-(hydroxymethyl)-17-methoxy-9,18-dimethyl-10-prop-2-enoxy-5,7-dioxa-1-azapentacyclo[11.9.0.03,11.04,8.015,20]docosa-3,8,10,15(20),16,18-hexaen-16-ol
PubChem CID142096650
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Name(2R,14R)-14-(dimethylamino)-2-(hydroxymethyl)-17-methoxy-9,18-dimethyl-10-prop-2-enoxy-5,7-dioxa-1-azapentacyclo[11.9.0.03,11.04,8.015,20]docosa-3,8,10,15(20),16,18-hexaen-16-ol
SMILESC=CCOc1c(C)c2c(c3c1CC1[C@H](N(C)C)c4c(cc(C)c(OC)c4O)CCN1[C@H]3CO)OCO2
InChIInChI=1S/C28H36N2O6/c1-7-10-34-26-16(3)27-28(36-14-35-27)22-18(26)12-19-23(29(4)5)21-17(8-9-30(19)20(22)13-31)11-15(2)25(33-6)24(21)32/h7,11,19-20,23,31-32H,1,8-10,12-14H2,2-6H3/t19?,20-,23-/m0/s1
InChIKeyATKNEBCLTZGRRK-MQBGSOHWSA-N
XLogP3.43
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,14R)-14-(dimethylamino)-2-(hydroxymethyl)-17-methoxy-9,18-dimethyl-10-prop-2-enoxy-5,7-dioxa-1-azapentacyclo[11.9.0.03,11.04,8.015,20]docosa-3,8,10,15(20),16,18-hexaen-16-ol with MolForge

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Related Compounds

(1S,13R,15R,16R)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20-dimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile
CID 173496488
(1R,13R,15R,16R)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile
CID 58912587
(1S,13R,15R)-22-hydroxy-21-methoxy-6,20-dimethyl-13-(methylaminomethyl)-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile
CID 173496496
(1S,3R,15R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-17-hydroxy-18-methoxy-10,19,25-trimethyl-11-prop-2-enoxy-6,8-dioxa-2,25-diazahexacyclo[13.8.2.02,14.04,12.05,9.016,21]pentacosa-4,9,11,16(21),17,19-hexaene-1-carbonitrile
CID 142027860
(1R,13R,15R,16S)-21,22-dihydroxy-13-(hydroxymethyl)-6,20-dimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile
CID 163565606
(1R,13S,16S)-13-ethyl-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile;(1R,13R,16S)-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile
CID 91106102
9-(hydroxymethyl)-2-methoxy-3,12-dimethyl-6-(methylamino)-10,11,13-tris(prop-2-enoxy)-5,6,7,9,14,14a-hexahydroisoquinolino[3,2-a][2]benzazepin-1-ol
CID 123752774
(1S,2S,13R,15R,16R)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-13-(tritiooxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile
CID 90820504
(2S)-N-[[(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 173496325
[(1R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 142096710
(1R,13R,16S)-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile;(1R,13R,16S)-21-methoxy-22-(methoxymethoxy)-13-(2-methoxypropan-2-yloxymethyl)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile;2-methoxyprop-1-ene
CID 159261653
(1R,13R,16S)-13-(aminomethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile
CID 54226127

Frequently Asked Questions

What is the IUPAC name of (2R,14R)-14-(dimethylamino)-2-(hydroxymethyl)-17-methoxy-9,18-dimethyl-10-prop-2-enoxy-5,7-dioxa-1-azapentacyclo[11.9.0.03,11.04,8.015,20]docosa-3,8,10,15(20),16,18-hexaen-16-ol?
The IUPAC name of (2R,14R)-14-(dimethylamino)-2-(hydroxymethyl)-17-methoxy-9,18-dimethyl-10-prop-2-enoxy-5,7-dioxa-1-azapentacyclo[11.9.0.03,11.04,8.015,20]docosa-3,8,10,15(20),16,18-hexaen-16-ol (CID 142096650) is (2R,14R)-14-(dimethylamino)-2-(hydroxymethyl)-17-methoxy-9,18-dimethyl-10-prop-2-enoxy-5,7-dioxa-1-azapentacyclo[11.9.0.03,11.04,8.015,20]docosa-3,8,10,15(20),16,18-hexaen-16-ol.
What is the SMILES notation for (2R,14R)-14-(dimethylamino)-2-(hydroxymethyl)-17-methoxy-9,18-dimethyl-10-prop-2-enoxy-5,7-dioxa-1-azapentacyclo[11.9.0.03,11.04,8.015,20]docosa-3,8,10,15(20),16,18-hexaen-16-ol?
The canonical SMILES for (2R,14R)-14-(dimethylamino)-2-(hydroxymethyl)-17-methoxy-9,18-dimethyl-10-prop-2-enoxy-5,7-dioxa-1-azapentacyclo[11.9.0.03,11.04,8.015,20]docosa-3,8,10,15(20),16,18-hexaen-16-ol is C=CCOc1c(C)c2c(c3c1CC1[C@H](N(C)C)c4c(cc(C)c(OC)c4O)CCN1[C@H]3CO)OCO2.
What is the InChIKey of (2R,14R)-14-(dimethylamino)-2-(hydroxymethyl)-17-methoxy-9,18-dimethyl-10-prop-2-enoxy-5,7-dioxa-1-azapentacyclo[11.9.0.03,11.04,8.015,20]docosa-3,8,10,15(20),16,18-hexaen-16-ol?
The InChIKey is ATKNEBCLTZGRRK-MQBGSOHWSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-7-10-34-26-16(3)27-28(36-14-35-27)22-18(26)12-19-23(29(4)5)21-17(8-9-30(19)20(22)13-31)11-15(2)25(33-6)24(21)32/h7,11,19-20,23,31-32H,1,8-10,12-14H2,2-6H3/t19?,20-,23-/m0/s1.
What are the key properties of (2R,14R)-14-(dimethylamino)-2-(hydroxymethyl)-17-methoxy-9,18-dimethyl-10-prop-2-enoxy-5,7-dioxa-1-azapentacyclo[11.9.0.03,11.04,8.015,20]docosa-3,8,10,15(20),16,18-hexaen-16-ol?
(2R,14R)-14-(dimethylamino)-2-(hydroxymethyl)-17-methoxy-9,18-dimethyl-10-prop-2-enoxy-5,7-dioxa-1-azapentacyclo[11.9.0.03,11.04,8.015,20]docosa-3,8,10,15(20),16,18-hexaen-16-ol has a molecular weight of 496.60 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,14R)-14-(dimethylamino)-2-(hydroxymethyl)-17-methoxy-9,18-dimethyl-10-prop-2-enoxy-5,7-dioxa-1-azapentacyclo[11.9.0.03,11.04,8.015,20]docosa-3,8,10,15(20),16,18-hexaen-16-ol is sourced from PubChem (CID 142096650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).