cyclopropyl-[(1S,2S,6R,14R,15R,16S)-11-hydroxy-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-5-yl]methanone

C29H39NO5 — CID 165366485

IUPACcyclopropyl-[(1S,2S,6R,14R,15R,16S)-11-hydroxy-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-5-yl]methanone
SMILESCO[C@]12CC[C@@]3(C[C@H]1C(C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C(=O)C1CC1)[C@H]2O5
InChIInChI=1S/C29H39NO5/c1-25(2,3)26(4,33)19-15-27-10-11-29(19,34-5)24-28(27)12-13-30(23(32)16-6-7-16)20(27)14-17-8-9-18(31)22(35-24)21(17)28/h8-9,16,19-20,24,31,33H,6-7,10-15H2,1-5H3/t19-,20+,24+,26?,27+,28-,29+/m0/s1
InChIKeyLLPIYCRHLHHJKV-QSZFHSHKSA-N
MW481.63 g/mol
LogP3.94
Rot. Bonds3

About cyclopropyl-[(1S,2S,6R,14R,15R,16S)-11-hydroxy-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-5-yl]methanone

cyclopropyl-[(1S,2S,6R,14R,15R,16S)-11-hydroxy-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-5-yl]methanone (PubChem CID 165366485) has the molecular formula C29H39NO5 and a molecular weight of 481.63 g/mol. Its IUPAC name is cyclopropyl-[(1S,2S,6R,14R,15R,16S)-11-hydroxy-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-5-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(1S,2S,6R,14R,15R,16S)-11-hydroxy-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-5-yl]methanone
PubChem CID165366485
Molecular FormulaC29H39NO5
Molecular Weight481.63 g/mol
Exact Mass481.28
IUPAC Namecyclopropyl-[(1S,2S,6R,14R,15R,16S)-11-hydroxy-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-5-yl]methanone
SMILESCO[C@]12CC[C@@]3(C[C@H]1C(C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C(=O)C1CC1)[C@H]2O5
InChIInChI=1S/C29H39NO5/c1-25(2,3)26(4,33)19-15-27-10-11-29(19,34-5)24-28(27)12-13-30(23(32)16-6-7-16)20(27)14-17-8-9-18(31)22(35-24)21(17)28/h8-9,16,19-20,24,31,33H,6-7,10-15H2,1-5H3/t19-,20+,24+,26?,27+,28-,29+/m0/s1
InChIKeyLLPIYCRHLHHJKV-QSZFHSHKSA-N
XLogP3.94
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.63
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cyclopropyl-[(1S,2S,6R,14R,15R,16S)-11-hydroxy-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-5-yl]methanone with MolForge

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Related Compounds

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
11-hydroxy-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-triene-5-carbonitrile
CID 59866312
(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,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,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
(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
(1S,2S,6R,14R,15R,16R)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-5-nitroso-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
CID 175665474
(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

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(1S,2S,6R,14R,15R,16S)-11-hydroxy-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-5-yl]methanone?
The IUPAC name of cyclopropyl-[(1S,2S,6R,14R,15R,16S)-11-hydroxy-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-5-yl]methanone (CID 165366485) is cyclopropyl-[(1S,2S,6R,14R,15R,16S)-11-hydroxy-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-5-yl]methanone.
What is the SMILES notation for cyclopropyl-[(1S,2S,6R,14R,15R,16S)-11-hydroxy-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-5-yl]methanone?
The canonical SMILES for cyclopropyl-[(1S,2S,6R,14R,15R,16S)-11-hydroxy-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-5-yl]methanone is CO[C@]12CC[C@@]3(C[C@H]1C(C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C(=O)C1CC1)[C@H]2O5.
What is the InChIKey of cyclopropyl-[(1S,2S,6R,14R,15R,16S)-11-hydroxy-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-5-yl]methanone?
The InChIKey is LLPIYCRHLHHJKV-QSZFHSHKSA-N. The full InChI is InChI=1S/C29H39NO5/c1-25(2,3)26(4,33)19-15-27-10-11-29(19,34-5)24-28(27)12-13-30(23(32)16-6-7-16)20(27)14-17-8-9-18(31)22(35-24)21(17)28/h8-9,16,19-20,24,31,33H,6-7,10-15H2,1-5H3/t19-,20+,24+,26?,27+,28-,29+/m0/s1.
What are the key properties of cyclopropyl-[(1S,2S,6R,14R,15R,16S)-11-hydroxy-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-5-yl]methanone?
cyclopropyl-[(1S,2S,6R,14R,15R,16S)-11-hydroxy-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-5-yl]methanone has a molecular weight of 481.63 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(1S,2S,6R,14R,15R,16S)-11-hydroxy-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-5-yl]methanone is sourced from PubChem (CID 165366485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).