(3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-(3-methylbut-2-enyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

C32H46N2O6 — CID 91038257

About (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-(3-methylbut-2-enyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

(3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-(3-methylbut-2-enyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 91038257) has the molecular formula C32H46N2O6 and a molecular weight of 554.73 g/mol. Its IUPAC name is (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-(3-methylbut-2-enyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-(3-methylbut-2-enyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 91038257
• Molecular Formula: C32H46N2O6
• Molecular Weight: 554.73 g/mol
• Exact Mass: 554.34
• IUPAC Name: (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-(3-methylbut-2-enyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: CC(C)=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)N[C@H](c2ccc3oc(C)nc3c2)CC2OC2(C)CCC[C@H](C)[C@H]1O
• InChI: InChI=1S/C32H46N2O6/c1-18(2)10-12-22-29(37)19(3)9-8-14-32(7)27(40-32)16-23(21-11-13-25-24(15-21)33-20(4)39-25)34-28(36)17-26(35)31(5,6)30(22)38/h10-11,13,15,19,22-23,26-27,29,35,37H,8-9,12,14,16-17H2,1-7H3,(H,34,36)/t19-,22+,23-,26-,27?,29+,32?/m0/s1
• InChIKey: KDRNEGWRSSKPND-XEGQFTMQSA-N
• XLogP: 5.34
• TPSA: 125.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.73
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-(3-methylbut-2-enyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-(3-methylbut-2-enyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 91038257) is (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-(3-methylbut-2-enyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-(3-methylbut-2-enyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-(3-methylbut-2-enyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is CC(C)=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)N[C@H](c2ccc3oc(C)nc3c2)CC2OC2(C)CCC[C@H](C)[C@H]1O.

What is the InChIKey of (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-(3-methylbut-2-enyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is KDRNEGWRSSKPND-XEGQFTMQSA-N. The full InChI is InChI=1S/C32H46N2O6/c1-18(2)10-12-22-29(37)19(3)9-8-14-32(7)27(40-32)16-23(21-11-13-25-24(15-21)33-20(4)39-25)34-28(36)17-26(35)31(5,6)30(22)38/h10-11,13,15,19,22-23,26-27,29,35,37H,8-9,12,14,16-17H2,1-7H3,(H,34,36)/t19-,22+,23-,26-,27?,29+,32?/m0/s1.

What are the key properties of (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-(3-methylbut-2-enyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

(3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-(3-methylbut-2-enyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 554.73 g/mol, XLogP of 5.34, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-(3-methylbut-2-enyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 91038257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).