(1S,2R,10S,11R,12S,13R)-2-[ethyl(methyl)amino]-13-(2-hydroxypentan-2-yl)-12-methoxy-10-methyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol

C26H39NO4 — CID 118070185

IUPAC(1S,2R,10S,11R,12S,13R)-2-[ethyl(methyl)amino]-13-(2-hydroxypentan-2-yl)-12-methoxy-10-methyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol
SMILESCCCC(C)(O)[C@H]1C[C@@]23CC[C@@]1(OC)[C@@H]1Oc4c(O)ccc(c4[C@@]12C)C[C@H]3N(C)CC
InChIInChI=1S/C26H39NO4/c1-7-11-23(3,29)18-15-25-12-13-26(18,30-6)22-24(25,4)20-16(14-19(25)27(5)8-2)9-10-17(28)21(20)31-22/h9-10,18-19,22,28-29H,7-8,11-15H2,1-6H3/t18-,19-,22-,23?,24+,25-,26+/m1/s1
InChIKeyRPCJNKHTKAARQU-NCMDHSSGSA-N
MW429.60 g/mol
LogP4.02
Rot. Bonds6

About (1S,2R,10S,11R,12S,13R)-2-[ethyl(methyl)amino]-13-(2-hydroxypentan-2-yl)-12-methoxy-10-methyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol

(1S,2R,10S,11R,12S,13R)-2-[ethyl(methyl)amino]-13-(2-hydroxypentan-2-yl)-12-methoxy-10-methyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol (PubChem CID 118070185) has the molecular formula C26H39NO4 and a molecular weight of 429.60 g/mol. Its IUPAC name is (1S,2R,10S,11R,12S,13R)-2-[ethyl(methyl)amino]-13-(2-hydroxypentan-2-yl)-12-methoxy-10-methyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol.

Molecular Properties

Compound Name(1S,2R,10S,11R,12S,13R)-2-[ethyl(methyl)amino]-13-(2-hydroxypentan-2-yl)-12-methoxy-10-methyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol
PubChem CID118070185
Molecular FormulaC26H39NO4
Molecular Weight429.60 g/mol
Exact Mass429.29
IUPAC Name(1S,2R,10S,11R,12S,13R)-2-[ethyl(methyl)amino]-13-(2-hydroxypentan-2-yl)-12-methoxy-10-methyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol
SMILESCCCC(C)(O)[C@H]1C[C@@]23CC[C@@]1(OC)[C@@H]1Oc4c(O)ccc(c4[C@@]12C)C[C@H]3N(C)CC
InChIInChI=1S/C26H39NO4/c1-7-11-23(3,29)18-15-25-12-13-26(18,30-6)22-24(25,4)20-16(14-19(25)27(5)8-2)9-10-17(28)21(20)31-22/h9-10,18-19,22,28-29H,7-8,11-15H2,1-6H3/t18-,19-,22-,23?,24+,25-,26+/m1/s1
InChIKeyRPCJNKHTKAARQU-NCMDHSSGSA-N
XLogP4.02
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.60
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2R,10S,11R,12S,13R)-2-[ethyl(methyl)amino]-13-(2-hydroxypentan-2-yl)-12-methoxy-10-methyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol with MolForge

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Related Compounds

(1S,2S,6R,14R,15S,16R)-16-[(2R)-2-hydroxypentan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 58480455
(1S,2S,6R,15R,16S,17R)-17-[(2S)-2-hydroxypentan-2-yl]-16-methoxy-5-methyl-14-oxa-5-azahexacyclo[14.2.2.12,9.01,6.02,15.013,21]henicosa-9(21),10,12-trien-12-ol
CID 118067386
(1S,2S,6R,15R,17R)-17-[(2S)-2-hydroxypentan-2-yl]-16-methoxy-5-methyl-14-oxa-5-azahexacyclo[14.2.2.12,9.01,6.02,15.013,21]henicosa-9(21),10,12-trien-12-ol
CID 140673743
(1S,2R,10S,11S,12S,13S)-2-[cyclopropylmethyl(methyl)amino]-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methyl-10-propyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol
CID 158567785
(1S,2S,6R,14R,15R,16R)-16-[(2R)-1-cyclopentyl-2-hydroxypropan-2-yl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 71624552
(1S,2S,6R,14R,15R,16R)-16-(2-hydroxypropan-2-yl)-15-methoxy-5-prop-2-ynyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 10092939
(1S,2S,6R,14R,15R,16S)-16-(2-hydroxypropan-2-yl)-15-methoxy-5-prop-2-ynyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 11742252
19-(2-hydroxypentan-2-yl)-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
CID 518962
(2S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 54152008
(1R,2S,6R,14R,15S,19R)-19-[(2S)-2-hydroxypentan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
CID 155293184
(1S,2R,6S,14S,15R,19R)-19-[(2R)-2-hydroxypentan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
CID 168801171
(2R,6R,14S,15R,16R)-16-(2-hydroxypropan-2-yl)-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 162652544

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10S,11R,12S,13R)-2-[ethyl(methyl)amino]-13-(2-hydroxypentan-2-yl)-12-methoxy-10-methyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol?
The IUPAC name of (1S,2R,10S,11R,12S,13R)-2-[ethyl(methyl)amino]-13-(2-hydroxypentan-2-yl)-12-methoxy-10-methyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol (CID 118070185) is (1S,2R,10S,11R,12S,13R)-2-[ethyl(methyl)amino]-13-(2-hydroxypentan-2-yl)-12-methoxy-10-methyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol.
What is the SMILES notation for (1S,2R,10S,11R,12S,13R)-2-[ethyl(methyl)amino]-13-(2-hydroxypentan-2-yl)-12-methoxy-10-methyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol?
The canonical SMILES for (1S,2R,10S,11R,12S,13R)-2-[ethyl(methyl)amino]-13-(2-hydroxypentan-2-yl)-12-methoxy-10-methyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol is CCCC(C)(O)[C@H]1C[C@@]23CC[C@@]1(OC)[C@@H]1Oc4c(O)ccc(c4[C@@]12C)C[C@H]3N(C)CC.
What is the InChIKey of (1S,2R,10S,11R,12S,13R)-2-[ethyl(methyl)amino]-13-(2-hydroxypentan-2-yl)-12-methoxy-10-methyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol?
The InChIKey is RPCJNKHTKAARQU-NCMDHSSGSA-N. The full InChI is InChI=1S/C26H39NO4/c1-7-11-23(3,29)18-15-25-12-13-26(18,30-6)22-24(25,4)20-16(14-19(25)27(5)8-2)9-10-17(28)21(20)31-22/h9-10,18-19,22,28-29H,7-8,11-15H2,1-6H3/t18-,19-,22-,23?,24+,25-,26+/m1/s1.
What are the key properties of (1S,2R,10S,11R,12S,13R)-2-[ethyl(methyl)amino]-13-(2-hydroxypentan-2-yl)-12-methoxy-10-methyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol?
(1S,2R,10S,11R,12S,13R)-2-[ethyl(methyl)amino]-13-(2-hydroxypentan-2-yl)-12-methoxy-10-methyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol has a molecular weight of 429.60 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10S,11R,12S,13R)-2-[ethyl(methyl)amino]-13-(2-hydroxypentan-2-yl)-12-methoxy-10-methyl-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-7-ol is sourced from PubChem (CID 118070185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).