(1S,5R,13R,15S,17R)-17-ethyl-15-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide

C27H39NO4 — CID 130291426

IUPAC(1S,5R,13R,15S,17R)-17-ethyl-15-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide
SMILESCC[C@]12C[C@H]([C@](C)(O)C(C)(C)C)C(OC)[C@@H]3Oc4c(C(N)=O)ccc5c4[C@@]31CCC[C@@H]2C5
InChIInChI=1S/C27H39NO4/c1-7-26-14-18(25(5,30)24(2,3)4)21(31-6)22-27(26)12-8-9-16(26)13-15-10-11-17(23(28)29)20(32-22)19(15)27/h10-11,16,18,21-22,30H,7-9,12-14H2,1-6H3,(H2,28,29)/t16-,18+,21?,22+,25+,26-,27+/m1/s1
InChIKeyHBIQUXYQFRWXRE-RNAAEINGSA-N
MW441.61 g/mol
LogP4.37
Rot. Bonds4

About (1S,5R,13R,15S,17R)-17-ethyl-15-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide

(1S,5R,13R,15S,17R)-17-ethyl-15-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide (PubChem CID 130291426) has the molecular formula C27H39NO4 and a molecular weight of 441.61 g/mol. Its IUPAC name is (1S,5R,13R,15S,17R)-17-ethyl-15-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide.

Molecular Properties

Compound Name(1S,5R,13R,15S,17R)-17-ethyl-15-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide
PubChem CID130291426
Molecular FormulaC27H39NO4
Molecular Weight441.61 g/mol
Exact Mass441.29
IUPAC Name(1S,5R,13R,15S,17R)-17-ethyl-15-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide
SMILESCC[C@]12C[C@H]([C@](C)(O)C(C)(C)C)C(OC)[C@@H]3Oc4c(C(N)=O)ccc5c4[C@@]31CCC[C@@H]2C5
InChIInChI=1S/C27H39NO4/c1-7-26-14-18(25(5,30)24(2,3)4)21(31-6)22-27(26)12-8-9-16(26)13-15-10-11-17(23(28)29)20(32-22)19(15)27/h10-11,16,18,21-22,30H,7-9,12-14H2,1-6H3,(H2,28,29)/t16-,18+,21?,22+,25+,26-,27+/m1/s1
InChIKeyHBIQUXYQFRWXRE-RNAAEINGSA-N
XLogP4.37
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,5R,13R,15S,17R)-17-ethyl-15-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide with MolForge

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Related Compounds

(4R,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a-propyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 129151198
2-[(1R,5S,13S,15R,17S)-10-ethoxy-17-ethyl-14-methoxy-15-pentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trienyl]-3,3-dimethylbutan-2-ol
CID 138625353
(2S)-2-[(4R,4aS,6S,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-7,9-dimethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
CID 155439287
(1S,2S,6R,14R,16R,17S)-5-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[14.2.2.12,8.01,6.02,14.012,21]henicosa-8(21),9,11-triene-11-carboxamide
CID 168763264
(4R,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 155462729
(1R,2S,6S,14R,15R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11-carboxamide
CID 130291639
(2S)-2-[(4R,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
CID 166672894
(2S)-2-[(1R,15R,16R)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methanamine
CID 143969207
(2S)-2-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
CID 166672902
(1S,2S,6R,14R,15S,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-triene-11-carboxamide
CID 90452749
(R)-[(1S,2R,11R,12R,13R)-7-carbamoyl-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methoxy-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-2-yl]-(cyclopropylmethyl)-methyl-propylazanium
CID 71029181
1-[3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-7-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-4,4-dimethylpentan-1-one
CID 91301268

Frequently Asked Questions

What is the IUPAC name of (1S,5R,13R,15S,17R)-17-ethyl-15-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide?
The IUPAC name of (1S,5R,13R,15S,17R)-17-ethyl-15-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide (CID 130291426) is (1S,5R,13R,15S,17R)-17-ethyl-15-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide.
What is the SMILES notation for (1S,5R,13R,15S,17R)-17-ethyl-15-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide?
The canonical SMILES for (1S,5R,13R,15S,17R)-17-ethyl-15-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide is CC[C@]12C[C@H]([C@](C)(O)C(C)(C)C)C(OC)[C@@H]3Oc4c(C(N)=O)ccc5c4[C@@]31CCC[C@@H]2C5.
What is the InChIKey of (1S,5R,13R,15S,17R)-17-ethyl-15-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide?
The InChIKey is HBIQUXYQFRWXRE-RNAAEINGSA-N. The full InChI is InChI=1S/C27H39NO4/c1-7-26-14-18(25(5,30)24(2,3)4)21(31-6)22-27(26)12-8-9-16(26)13-15-10-11-17(23(28)29)20(32-22)19(15)27/h10-11,16,18,21-22,30H,7-9,12-14H2,1-6H3,(H2,28,29)/t16-,18+,21?,22+,25+,26-,27+/m1/s1.
What are the key properties of (1S,5R,13R,15S,17R)-17-ethyl-15-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide?
(1S,5R,13R,15S,17R)-17-ethyl-15-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide has a molecular weight of 441.61 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,13R,15S,17R)-17-ethyl-15-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide is sourced from PubChem (CID 130291426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).