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

C31H41NO6 — CID 87900996

IUPAC(3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-3-quinolin-7-yl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3cccnc3c2)CC2OC2(C)CCC[C@H](C)[C@H]1O
InChIInChI=1S/C31H41NO6/c1-6-9-22-28(35)19(2)10-7-14-31(5)26(38-31)17-24(21-13-12-20-11-8-15-32-23(20)16-21)37-27(34)18-25(33)30(3,4)29(22)36/h6,8,11-13,15-16,19,22,24-26,28,33,35H,1,7,9-10,14,17-18H2,2-5H3/t19-,22+,24-,25-,26?,28+,31?/m0/s1
InChIKeyQKAGTQDZXQAPNQ-JQUAHPGUSA-N
MW523.67 g/mol
LogP5.09
Rot. Bonds3

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

(3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-3-quinolin-7-yl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 87900996) has the molecular formula C31H41NO6 and a molecular weight of 523.67 g/mol. Its IUPAC name is (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-3-quinolin-7-yl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-3-quinolin-7-yl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID87900996
Molecular FormulaC31H41NO6
Molecular Weight523.67 g/mol
Exact Mass523.29
IUPAC Name(3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-3-quinolin-7-yl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3cccnc3c2)CC2OC2(C)CCC[C@H](C)[C@H]1O
InChIInChI=1S/C31H41NO6/c1-6-9-22-28(35)19(2)10-7-14-31(5)26(38-31)17-24(21-13-12-20-11-8-15-32-23(20)16-21)37-27(34)18-25(33)30(3,4)29(22)36/h6,8,11-13,15-16,19,22,24-26,28,33,35H,1,7,9-10,14,17-18H2,2-5H3/t19-,22+,24-,25-,26?,28+,31?/m0/s1
InChIKeyQKAGTQDZXQAPNQ-JQUAHPGUSA-N
XLogP5.09
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 55.09
H-Bond Donors ≤ 52
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 (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-3-quinolin-7-yl-4,17-dioxabicyclo[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,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-3-quinolin-7-yl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-3-quinolin-7-yl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 87900996) is (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-3-quinolin-7-yl-4,17-dioxabicyclo[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-10-prop-2-enyl-3-quinolin-7-yl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-3-quinolin-7-yl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is C=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3cccnc3c2)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-10-prop-2-enyl-3-quinolin-7-yl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is QKAGTQDZXQAPNQ-JQUAHPGUSA-N. The full InChI is InChI=1S/C31H41NO6/c1-6-9-22-28(35)19(2)10-7-14-31(5)26(38-31)17-24(21-13-12-20-11-8-15-32-23(20)16-21)37-27(34)18-25(33)30(3,4)29(22)36/h6,8,11-13,15-16,19,22,24-26,28,33,35H,1,7,9-10,14,17-18H2,2-5H3/t19-,22+,24-,25-,26?,28+,31?/m0/s1.
What are the key properties of (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-3-quinolin-7-yl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
(3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-3-quinolin-7-yl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 523.67 g/mol, XLogP of 5.09, 3 rotatable bonds, 2 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-10-prop-2-enyl-3-quinolin-7-yl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 87900996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).