(1S,2S,7S,15R,16R,17R)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-14-oxa-3-azaheptacyclo[14.2.2.01,7.02,5.05,9.07,15.08,13]icosa-8,10,12-trien-12-ol

C25H33NO4 — CID 58823698

IUPAC(1S,2S,7S,15R,16R,17R)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-14-oxa-3-azaheptacyclo[14.2.2.01,7.02,5.05,9.07,15.08,13]icosa-8,10,12-trien-12-ol
SMILESCO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@@H]1NCC14C[C@@]31c3c4ccc(O)c3O[C@@H]21
InChIInChI=1S/C25H33NO4/c1-20(2,3)21(4,28)15-10-23-8-9-25(15,29-5)19-24(23)11-22(12-26-18(22)23)13-6-7-14(27)17(30-19)16(13)24/h6-7,15,18-19,26-28H,8-12H2,1-5H3/t15-,18-,19-,21+,22?,23-,24+,25-/m1/s1
InChIKeyBTBIJZOUXVLDLG-KFNHHMQXSA-N
MW411.54 g/mol
LogP3.00
Rot. Bonds2

About (1S,2S,7S,15R,16R,17R)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-14-oxa-3-azaheptacyclo[14.2.2.01,7.02,5.05,9.07,15.08,13]icosa-8,10,12-trien-12-ol

(1S,2S,7S,15R,16R,17R)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-14-oxa-3-azaheptacyclo[14.2.2.01,7.02,5.05,9.07,15.08,13]icosa-8,10,12-trien-12-ol (PubChem CID 58823698) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is (1S,2S,7S,15R,16R,17R)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-14-oxa-3-azaheptacyclo[14.2.2.01,7.02,5.05,9.07,15.08,13]icosa-8,10,12-trien-12-ol.

Molecular Properties

Compound Name(1S,2S,7S,15R,16R,17R)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-14-oxa-3-azaheptacyclo[14.2.2.01,7.02,5.05,9.07,15.08,13]icosa-8,10,12-trien-12-ol
PubChem CID58823698
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name(1S,2S,7S,15R,16R,17R)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-14-oxa-3-azaheptacyclo[14.2.2.01,7.02,5.05,9.07,15.08,13]icosa-8,10,12-trien-12-ol
SMILESCO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@@H]1NCC14C[C@@]31c3c4ccc(O)c3O[C@@H]21
InChIInChI=1S/C25H33NO4/c1-20(2,3)21(4,28)15-10-23-8-9-25(15,29-5)19-24(23)11-22(12-26-18(22)23)13-6-7-14(27)17(30-19)16(13)24/h6-7,15,18-19,26-28H,8-12H2,1-5H3/t15-,18-,19-,21+,22?,23-,24+,25-/m1/s1
InChIKeyBTBIJZOUXVLDLG-KFNHHMQXSA-N
XLogP3.00
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2S,7S,15R,16R,17R)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-14-oxa-3-azaheptacyclo[14.2.2.01,7.02,5.05,9.07,15.08,13]icosa-8,10,12-trien-12-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,15R,16R,17R)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-14-oxa-3-azaheptacyclo[14.2.2.01,7.02,5.05,9.07,15.08,13]icosa-8,10,12-trien-12-ol?
The IUPAC name of (1S,2S,7S,15R,16R,17R)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-14-oxa-3-azaheptacyclo[14.2.2.01,7.02,5.05,9.07,15.08,13]icosa-8,10,12-trien-12-ol (CID 58823698) is (1S,2S,7S,15R,16R,17R)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-14-oxa-3-azaheptacyclo[14.2.2.01,7.02,5.05,9.07,15.08,13]icosa-8,10,12-trien-12-ol.
What is the SMILES notation for (1S,2S,7S,15R,16R,17R)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-14-oxa-3-azaheptacyclo[14.2.2.01,7.02,5.05,9.07,15.08,13]icosa-8,10,12-trien-12-ol?
The canonical SMILES for (1S,2S,7S,15R,16R,17R)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-14-oxa-3-azaheptacyclo[14.2.2.01,7.02,5.05,9.07,15.08,13]icosa-8,10,12-trien-12-ol is CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@@H]1NCC14C[C@@]31c3c4ccc(O)c3O[C@@H]21.
What is the InChIKey of (1S,2S,7S,15R,16R,17R)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-14-oxa-3-azaheptacyclo[14.2.2.01,7.02,5.05,9.07,15.08,13]icosa-8,10,12-trien-12-ol?
The InChIKey is BTBIJZOUXVLDLG-KFNHHMQXSA-N. The full InChI is InChI=1S/C25H33NO4/c1-20(2,3)21(4,28)15-10-23-8-9-25(15,29-5)19-24(23)11-22(12-26-18(22)23)13-6-7-14(27)17(30-19)16(13)24/h6-7,15,18-19,26-28H,8-12H2,1-5H3/t15-,18-,19-,21+,22?,23-,24+,25-/m1/s1.
What are the key properties of (1S,2S,7S,15R,16R,17R)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-14-oxa-3-azaheptacyclo[14.2.2.01,7.02,5.05,9.07,15.08,13]icosa-8,10,12-trien-12-ol?
(1S,2S,7S,15R,16R,17R)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-14-oxa-3-azaheptacyclo[14.2.2.01,7.02,5.05,9.07,15.08,13]icosa-8,10,12-trien-12-ol has a molecular weight of 411.54 g/mol, XLogP of 3.00, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,15R,16R,17R)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-16-methoxy-14-oxa-3-azaheptacyclo[14.2.2.01,7.02,5.05,9.07,15.08,13]icosa-8,10,12-trien-12-ol is sourced from PubChem (CID 58823698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).