(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

C31H43NO4 — CID 130291639

IUPAC(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
SMILESCO[C@]12CC[C@@]3(CC1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(C(N)=O)c5c4[C@@]3(CCC1CC1CC1)[C@H]2O5
InChIInChI=1S/C31H43NO4/c1-27(2,3)28(4,34)22-16-29-12-13-31(22,35-5)26-30(29)11-10-18(14-17-6-7-17)21(29)15-19-8-9-20(25(32)33)24(36-26)23(19)30/h8-9,17-18,21-22,26,34H,6-7,10-16H2,1-5H3,(H2,32,33)/t18?,21-,22?,26+,28-,29+,30-,31+/m0/s1
InChIKeyYBZBFQGCHZGGTB-HXWQZNRASA-N
MW493.69 g/mol
LogP5.15
Rot. Bonds5

About (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

(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 (PubChem CID 130291639) has the molecular formula C31H43NO4 and a molecular weight of 493.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130291639
Molecular FormulaC31H43NO4
Molecular Weight493.69 g/mol
Exact Mass493.32
IUPAC Name(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
SMILESCO[C@]12CC[C@@]3(CC1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(C(N)=O)c5c4[C@@]3(CCC1CC1CC1)[C@H]2O5
InChIInChI=1S/C31H43NO4/c1-27(2,3)28(4,34)22-16-29-12-13-31(22,35-5)26-30(29)11-10-18(14-17-6-7-17)21(29)15-19-8-9-20(25(32)33)24(36-26)23(19)30/h8-9,17-18,21-22,26,34H,6-7,10-16H2,1-5H3,(H2,32,33)/t18?,21-,22?,26+,28-,29+,30-,31+/m0/s1
InChIKeyYBZBFQGCHZGGTB-HXWQZNRASA-N
XLogP5.15
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(2R)-2-[[[(1R,6S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-phenylmethyl]amino]-2-phenylacetamide
CID 137467318
(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
acetic acid;(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 162278432
(2S)-2-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol
CID 122533227
(2S,5R,6R,14S,15S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-5-methyl-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-olate
CID 50917089
(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-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 126761287
(1S,2S,6R,14R)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-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 135867691
(1S,2S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-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 118477786
(1S,2S,6R,14S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-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 23844115
[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-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-yl] propyl carbonate
CID 10007824
(1S,2S,8R,16R,18R)-7-(cyclopropylmethyl)-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-17-methoxy-15-oxa-7-azahexacyclo[15.2.2.12,10.01,8.02,16.014,22]docosa-10(22),11,13-trien-13-ol
CID 140843917

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@]12CC[C@@]3(CC1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(C(N)=O)c5c4[C@@]3(CCC1CC1CC1)[C@H]2O5.
What is the InChIKey of (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?
The InChIKey is YBZBFQGCHZGGTB-HXWQZNRASA-N. The full InChI is InChI=1S/C31H43NO4/c1-27(2,3)28(4,34)22-16-29-12-13-31(22,35-5)26-30(29)11-10-18(14-17-6-7-17)21(29)15-19-8-9-20(25(32)33)24(36-26)23(19)30/h8-9,17-18,21-22,26,34H,6-7,10-16H2,1-5H3,(H2,32,33)/t18?,21-,22?,26+,28-,29+,30-,31+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 493.69 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130291639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).