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

C30H42N2O6 — CID 87338128

IUPAC(1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC=CC[C@@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)N[C@@H](c2ccc3oc(C)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C30H42N2O6/c1-7-9-20-27(35)17(2)10-8-13-30(6)25(38-30)15-21(19-11-12-23-22(14-19)31-18(3)37-23)32-26(34)16-24(33)29(4,5)28(20)36/h7,11-12,14,17,20-21,24-25,27,33,35H,1,8-10,13,15-16H2,2-6H3,(H,32,34)/t17-,20-,21+,24-,25-,27-,30+/m0/s1
InChIKeyJZZDPTDHBCGXCH-DQZBEWJCSA-N
MW526.67 g/mol
LogP4.56
Rot. Bonds3

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

(1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 87338128) has the molecular formula C30H42N2O6 and a molecular weight of 526.67 g/mol. Its IUPAC name is (1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID87338128
Molecular FormulaC30H42N2O6
Molecular Weight526.67 g/mol
Exact Mass526.30
IUPAC Name(1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC=CC[C@@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)N[C@@H](c2ccc3oc(C)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C30H42N2O6/c1-7-9-20-27(35)17(2)10-8-13-30(6)25(38-30)15-21(19-11-12-23-22(14-19)31-18(3)37-23)32-26(34)16-24(33)29(4,5)28(20)36/h7,11-12,14,17,20-21,24-25,27,33,35H,1,8-10,13,15-16H2,2-6H3,(H,32,34)/t17-,20-,21+,24-,25-,27-,30+/m0/s1
InChIKeyJZZDPTDHBCGXCH-DQZBEWJCSA-N
XLogP4.56
TPSA125.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-prop-2-enyl-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 (1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 87338128) is (1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is C=CC[C@@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)N[C@@H](c2ccc3oc(C)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O.
What is the InChIKey of (1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is JZZDPTDHBCGXCH-DQZBEWJCSA-N. The full InChI is InChI=1S/C30H42N2O6/c1-7-9-20-27(35)17(2)10-8-13-30(6)25(38-30)15-21(19-11-12-23-22(14-19)31-18(3)37-23)32-26(34)16-24(33)29(4,5)28(20)36/h7,11-12,14,17,20-21,24-25,27,33,35H,1,8-10,13,15-16H2,2-6H3,(H,32,34)/t17-,20-,21+,24-,25-,27-,30+/m0/s1.
What are the key properties of (1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
(1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 526.67 g/mol, XLogP of 4.56, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-10-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 87338128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).