(3S,7S,10R,11S,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

C26H39ClN2O6 — CID 87797789

IUPAC(3S,7S,10R,11S,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCc1nc(C=C(Cl)[C@@H]2CC3OC3(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N2)co1
InChIInChI=1S/C26H39ClN2O6/c1-14-8-7-9-26(6)21(35-26)11-19(18(27)10-17-13-34-16(3)28-17)29-22(31)12-20(30)25(4,5)24(33)15(2)23(14)32/h10,13-15,19-21,23,30,32H,7-9,11-12H2,1-6H3,(H,29,31)/t14-,15+,19-,20-,21?,23-,26?/m0/s1
InChIKeySZXJIXHVVUVUOO-HFDVIDLKSA-N
MW511.06 g/mol
LogP3.76
Rot. Bonds2

About (3S,7S,10R,11S,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

(3S,7S,10R,11S,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 87797789) has the molecular formula C26H39ClN2O6 and a molecular weight of 511.06 g/mol. Its IUPAC name is (3S,7S,10R,11S,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(3S,7S,10R,11S,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID87797789
Molecular FormulaC26H39ClN2O6
Molecular Weight511.06 g/mol
Exact Mass510.25
IUPAC Name(3S,7S,10R,11S,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCc1nc(C=C(Cl)[C@@H]2CC3OC3(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N2)co1
InChIInChI=1S/C26H39ClN2O6/c1-14-8-7-9-26(6)21(35-26)11-19(18(27)10-17-13-34-16(3)28-17)29-22(31)12-20(30)25(4,5)24(33)15(2)23(14)32/h10,13-15,19-21,23,30,32H,7-9,11-12H2,1-6H3,(H,29,31)/t14-,15+,19-,20-,21?,23-,26?/m0/s1
InChIKeySZXJIXHVVUVUOO-HFDVIDLKSA-N
XLogP3.76
TPSA125.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.06
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S,7S,10R,11S,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,10R,11S,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (3S,7S,10R,11S,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 87797789) is (3S,7S,10R,11S,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (3S,7S,10R,11S,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (3S,7S,10R,11S,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is Cc1nc(C=C(Cl)[C@@H]2CC3OC3(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N2)co1.
What is the InChIKey of (3S,7S,10R,11S,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is SZXJIXHVVUVUOO-HFDVIDLKSA-N. The full InChI is InChI=1S/C26H39ClN2O6/c1-14-8-7-9-26(6)21(35-26)11-19(18(27)10-17-13-34-16(3)28-17)29-22(31)12-20(30)25(4,5)24(33)15(2)23(14)32/h10,13-15,19-21,23,30,32H,7-9,11-12H2,1-6H3,(H,29,31)/t14-,15+,19-,20-,21?,23-,26?/m0/s1.
What are the key properties of (3S,7S,10R,11S,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
(3S,7S,10R,11S,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 511.06 g/mol, XLogP of 3.76, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,10R,11S,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 87797789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).