(1S,2S,14S,15R,16R)-5-but-3-enyl-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol

C30H43NO4 — CID 143969200

IUPAC(1S,2S,14S,15R,16R)-5-but-3-enyl-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
SMILESC=CCCN1CC[C@]23c4c5ccc(O)c4O[C@]2(C)[C@@]2(OC)CC[C@@]3(C[C@@H]2[C@](C)(O)C(C)(C)C)C1C5
InChIInChI=1S/C30H43NO4/c1-8-9-15-31-16-14-29-23-19-10-11-20(32)24(23)35-27(29,6)30(34-7)13-12-28(29,22(31)17-19)18-21(30)26(5,33)25(2,3)4/h8,10-11,21-22,32-33H,1,9,12-18H2,2-7H3/t21-,22?,26+,27+,28-,29+,30-/m1/s1
InChIKeyJBIOYTAGKUFQMP-CQKJDPSDSA-N
MW481.68 g/mol
LogP4.97
Rot. Bonds5

About (1S,2S,14S,15R,16R)-5-but-3-enyl-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol

(1S,2S,14S,15R,16R)-5-but-3-enyl-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol (PubChem CID 143969200) has the molecular formula C30H43NO4 and a molecular weight of 481.68 g/mol. Its IUPAC name is (1S,2S,14S,15R,16R)-5-but-3-enyl-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol.

Molecular Properties

Compound Name(1S,2S,14S,15R,16R)-5-but-3-enyl-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
PubChem CID143969200
Molecular FormulaC30H43NO4
Molecular Weight481.68 g/mol
Exact Mass481.32
IUPAC Name(1S,2S,14S,15R,16R)-5-but-3-enyl-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
SMILESC=CCCN1CC[C@]23c4c5ccc(O)c4O[C@]2(C)[C@@]2(OC)CC[C@@]3(C[C@@H]2[C@](C)(O)C(C)(C)C)C1C5
InChIInChI=1S/C30H43NO4/c1-8-9-15-31-16-14-29-23-19-10-11-20(32)24(23)35-27(29,6)30(34-7)13-12-28(29,22(31)17-19)18-21(30)26(5,33)25(2,3)4/h8,10-11,21-22,32-33H,1,9,12-18H2,2-7H3/t21-,22?,26+,27+,28-,29+,30-/m1/s1
InChIKeyJBIOYTAGKUFQMP-CQKJDPSDSA-N
XLogP4.97
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.68
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,14S,15R,16R)-5-but-3-enyl-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol with MolForge

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Related Compounds

(1R,2S,6R)-5-but-3-enyl-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 66847760
(1S,2S,6R,14R,15R,16R)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-5-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 23242433
3-(cyclopropylmethyl)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4a,7,7a-trimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 123724894
(2R)-2-[[(1S,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-3-methylbutanoic acid
CID 143836101
[5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] (4-hydroxy-3-methylbutyl) carbonate
CID 123969328
1-O-[(1S,2S,14S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 4-O-(1,3-diacetyloxypropan-2-yl) butanedioate
CID 174256465
1-O-[(1S,2S,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 4-O-(1,3-diacetyloxypropan-2-yl) butanedioate
CID 166927525
16-(2-hydroxy-3,3-dimethylbutan-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 59866305
(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,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,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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,14S,15R,16R)-5-but-3-enyl-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol?
The IUPAC name of (1S,2S,14S,15R,16R)-5-but-3-enyl-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-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 143969200) is (1S,2S,14S,15R,16R)-5-but-3-enyl-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol.
What is the SMILES notation for (1S,2S,14S,15R,16R)-5-but-3-enyl-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol?
The canonical SMILES for (1S,2S,14S,15R,16R)-5-but-3-enyl-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol is C=CCCN1CC[C@]23c4c5ccc(O)c4O[C@]2(C)[C@@]2(OC)CC[C@@]3(C[C@@H]2[C@](C)(O)C(C)(C)C)C1C5.
What is the InChIKey of (1S,2S,14S,15R,16R)-5-but-3-enyl-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol?
The InChIKey is JBIOYTAGKUFQMP-CQKJDPSDSA-N. The full InChI is InChI=1S/C30H43NO4/c1-8-9-15-31-16-14-29-23-19-10-11-20(32)24(23)35-27(29,6)30(34-7)13-12-28(29,22(31)17-19)18-21(30)26(5,33)25(2,3)4/h8,10-11,21-22,32-33H,1,9,12-18H2,2-7H3/t21-,22?,26+,27+,28-,29+,30-/m1/s1.
What are the key properties of (1S,2S,14S,15R,16R)-5-but-3-enyl-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol?
(1S,2S,14S,15R,16R)-5-but-3-enyl-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol has a molecular weight of 481.68 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,14S,15R,16R)-5-but-3-enyl-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol is sourced from PubChem (CID 143969200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).