(1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-2,8-dimethyl-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7,9,11-trien-11-ol

C30H45NO4 — CID 126714503

IUPAC(1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-2,8-dimethyl-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7,9,11-trien-11-ol
SMILESCO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@@H](C)N(CC1CC1)CC[C@@]31c3c(C)ccc(O)c3O[C@@H]21
InChIInChI=1S/C30H45NO4/c1-18-8-11-21(32)24-23(18)29-14-15-31(17-20-9-10-20)19(2)28(29)12-13-30(34-7,25(29)35-24)22(16-28)27(6,33)26(3,4)5/h8,11,19-20,22,25,32-33H,9-10,12-17H2,1-7H3/t19-,22-,25-,27+,28-,29+,30-/m1/s1
InChIKeyRGTGDZRPHYFXOD-SELCUYQHSA-N
MW483.69 g/mol
LogP5.19
Rot. Bonds4

About (1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-2,8-dimethyl-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7,9,11-trien-11-ol

(1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-2,8-dimethyl-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7,9,11-trien-11-ol (PubChem CID 126714503) has the molecular formula C30H45NO4 and a molecular weight of 483.69 g/mol. Its IUPAC name is (1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-2,8-dimethyl-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7,9,11-trien-11-ol.

Molecular Properties

Compound Name(1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-2,8-dimethyl-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7,9,11-trien-11-ol
PubChem CID126714503
Molecular FormulaC30H45NO4
Molecular Weight483.69 g/mol
Exact Mass483.33
IUPAC Name(1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-2,8-dimethyl-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7,9,11-trien-11-ol
SMILESCO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@@H](C)N(CC1CC1)CC[C@@]31c3c(C)ccc(O)c3O[C@@H]21
InChIInChI=1S/C30H45NO4/c1-18-8-11-21(32)24-23(18)29-14-15-31(17-20-9-10-20)19(2)28(29)12-13-30(34-7,25(29)35-24)22(16-28)27(6,33)26(3,4)5/h8,11,19-20,22,25,32-33H,9-10,12-17H2,1-7H3/t19-,22-,25-,27+,28-,29+,30-/m1/s1
InChIKeyRGTGDZRPHYFXOD-SELCUYQHSA-N
XLogP5.19
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.69
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-2,8-dimethyl-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7,9,11-trien-11-ol with MolForge

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Related Compounds

(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
(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,8R,16R,17R,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 162100810
(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
(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-(trideuteriomethoxy)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol;hydrochloride
CID 46780917
(2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-10-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11-hydroxy-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-8,10,12(20)-trien-10-yl]-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-8,10,12(20)-trien-11-ol
CID 130211300
(1S,2S,6R,15R,16R)-5-[cyclopropyl(dideuterio)methyl]-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 160669013
(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
(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
(1S,2S,6R,15R,16R)-16-tert-butyl-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 158605597

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-2,8-dimethyl-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7,9,11-trien-11-ol?
The IUPAC name of (1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-2,8-dimethyl-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7,9,11-trien-11-ol (CID 126714503) is (1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-2,8-dimethyl-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7,9,11-trien-11-ol.
What is the SMILES notation for (1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-2,8-dimethyl-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7,9,11-trien-11-ol?
The canonical SMILES for (1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-2,8-dimethyl-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7,9,11-trien-11-ol is CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@@H](C)N(CC1CC1)CC[C@@]31c3c(C)ccc(O)c3O[C@@H]21.
What is the InChIKey of (1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-2,8-dimethyl-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7,9,11-trien-11-ol?
The InChIKey is RGTGDZRPHYFXOD-SELCUYQHSA-N. The full InChI is InChI=1S/C30H45NO4/c1-18-8-11-21(32)24-23(18)29-14-15-31(17-20-9-10-20)19(2)28(29)12-13-30(34-7,25(29)35-24)22(16-28)27(6,33)26(3,4)5/h8,11,19-20,22,25,32-33H,9-10,12-17H2,1-7H3/t19-,22-,25-,27+,28-,29+,30-/m1/s1.
What are the key properties of (1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-2,8-dimethyl-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7,9,11-trien-11-ol?
(1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-2,8-dimethyl-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7,9,11-trien-11-ol has a molecular weight of 483.69 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-2,8-dimethyl-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7,9,11-trien-11-ol is sourced from PubChem (CID 126714503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).