(1S,2R,7S,9R,11R,12S,15R,16R)-5-azido-12-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

C28H37N3O6 — CID 122376500

IUPAC(1S,2R,7S,9R,11R,12S,15R,16R)-5-azido-12-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
SMILESCC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@]3(O)[C@@H]4C[C@H]5O[C@]56CC(N=[N+]=[N-])=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
InChIInChI=1S/C28H37N3O6/c1-14-9-21(36-24(34)17(14)13-32)15(2)18-6-8-27(35)20-11-23-28(37-23)12-16(30-31-29)10-22(33)26(28,4)19(20)5-7-25(18,27)3/h10,15,18-21,23,32,35H,5-9,11-13H2,1-4H3/t15-,18+,19-,20+,21+,23+,25+,26-,27-,28+/m0/s1
InChIKeyIULLFEWISOTMRS-WXVJCILDSA-N
MW511.62 g/mol
LogP4.14
Rot. Bonds4

About (1S,2R,7S,9R,11R,12S,15R,16R)-5-azido-12-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

(1S,2R,7S,9R,11R,12S,15R,16R)-5-azido-12-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one (PubChem CID 122376500) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is (1S,2R,7S,9R,11R,12S,15R,16R)-5-azido-12-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one.

Molecular Properties

Compound Name(1S,2R,7S,9R,11R,12S,15R,16R)-5-azido-12-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
PubChem CID122376500
Molecular FormulaC28H37N3O6
Molecular Weight511.62 g/mol
Exact Mass511.27
IUPAC Name(1S,2R,7S,9R,11R,12S,15R,16R)-5-azido-12-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
SMILESCC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@]3(O)[C@@H]4C[C@H]5O[C@]56CC(N=[N+]=[N-])=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
InChIInChI=1S/C28H37N3O6/c1-14-9-21(36-24(34)17(14)13-32)15(2)18-6-8-27(35)20-11-23-28(37-23)12-16(30-31-29)10-22(33)26(28,4)19(20)5-7-25(18,27)3/h10,15,18-21,23,32,35H,5-9,11-13H2,1-4H3/t15-,18+,19-,20+,21+,23+,25+,26-,27-,28+/m0/s1
InChIKeyIULLFEWISOTMRS-WXVJCILDSA-N
XLogP4.14
TPSA145.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,7S,9R,11R,12S,15R,16R)-5-azido-12-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,5S,6S,7S,9S,11R,12R,14S,16R,17R)-5,6-dihydroxy-16-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-8,13-dioxahexacyclo[9.8.0.02,7.07,9.012,14.012,17]nonadecan-3-one
CID 15250946
16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-ene-4,7-dione
CID 90740559
(2R,5S,6S,7R,9R,16S)-5,6-dihydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
CID 11409195
(1R,2R,6S,7R,9R,11R,12S,15S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 163048254
(2R,6R,7R,9R,16S)-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 58443792
(1S,2R,6S,7R,9R,11S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 5287384
(1S,2R,6S,7R,9R,11R,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
CID 162938497
(3R,7R,8S,10R,17S)-7-(1-hydroxyethoxy)-16-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-en-4-one
CID 143956524
2-[(1S)-1-[(1S,3R,10S,13R,14S)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 10079584
10-hydroxy-6-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3a,5a-dimethyl-3-oxo-3b,4,5,6,7,8,8a,8b,9,10-decahydroindeno[6,7-e]indene-10a-carbaldehyde
CID 77145342
(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-4-pyrimidin-2-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 176969832
(2R,5S,6R,7R,9R,16S)-5-ethylsulfanyl-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
CID 163322625

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,9R,11R,12S,15R,16R)-5-azido-12-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one?
The IUPAC name of (1S,2R,7S,9R,11R,12S,15R,16R)-5-azido-12-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one (CID 122376500) is (1S,2R,7S,9R,11R,12S,15R,16R)-5-azido-12-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one.
What is the SMILES notation for (1S,2R,7S,9R,11R,12S,15R,16R)-5-azido-12-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one?
The canonical SMILES for (1S,2R,7S,9R,11R,12S,15R,16R)-5-azido-12-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one is CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@]3(O)[C@@H]4C[C@H]5O[C@]56CC(N=[N+]=[N-])=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1.
What is the InChIKey of (1S,2R,7S,9R,11R,12S,15R,16R)-5-azido-12-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one?
The InChIKey is IULLFEWISOTMRS-WXVJCILDSA-N. The full InChI is InChI=1S/C28H37N3O6/c1-14-9-21(36-24(34)17(14)13-32)15(2)18-6-8-27(35)20-11-23-28(37-23)12-16(30-31-29)10-22(33)26(28,4)19(20)5-7-25(18,27)3/h10,15,18-21,23,32,35H,5-9,11-13H2,1-4H3/t15-,18+,19-,20+,21+,23+,25+,26-,27-,28+/m0/s1.
What are the key properties of (1S,2R,7S,9R,11R,12S,15R,16R)-5-azido-12-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one?
(1S,2R,7S,9R,11R,12S,15R,16R)-5-azido-12-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one has a molecular weight of 511.62 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,9R,11R,12S,15R,16R)-5-azido-12-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one is sourced from PubChem (CID 122376500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).