(1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione

C29H43NO5 — CID 90823685

IUPAC(1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC(=Cc1ccc(C)cn1)[C@H]1C[C@@H]2C[C@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C29H43NO5/c1-17-10-11-23(30-16-17)12-19(3)24-14-22-13-21(22)9-7-8-18(2)27(33)20(4)28(34)29(5,6)25(31)15-26(32)35-24/h10-12,16,18,20-22,24-25,27,31,33H,7-9,13-15H2,1-6H3/t18-,20+,21+,22-,24+,25-,27-/m0/s1
InChIKeyMHRYIUJPPVFCBJ-CTHRYTSXSA-N
MW485.67 g/mol
LogP4.89
Rot. Bonds2

About (1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 90823685) has the molecular formula C29H43NO5 and a molecular weight of 485.67 g/mol. Its IUPAC name is (1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID90823685
Molecular FormulaC29H43NO5
Molecular Weight485.67 g/mol
Exact Mass485.31
IUPAC Name(1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC(=Cc1ccc(C)cn1)[C@H]1C[C@@H]2C[C@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C29H43NO5/c1-17-10-11-23(30-16-17)12-19(3)24-14-22-13-21(22)9-7-8-18(2)27(33)20(4)28(34)29(5,6)25(31)15-26(32)35-24/h10-12,16,18,20-22,24-25,27,31,33H,7-9,13-15H2,1-6H3/t18-,20+,21+,22-,24+,25-,27-/m0/s1
InChIKeyMHRYIUJPPVFCBJ-CTHRYTSXSA-N
XLogP4.89
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Related Compounds

(1S,3S,7S,10R,11S,12S,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
CID 91103234
(1S,3R,7S,10R,11S,12S,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
CID 10413104
(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-(5-ethyl-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
CID 71211619
(1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 177386697
(1S,3S,7S,10R,11S,12S,16R)-3-[1-(5-chloro-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 91089545
(1R,3S,11S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.3.0]nonadecane-5,9,18-trione
CID 59161913
17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 23521743
(7S,10R,11S,12S,16R)-17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 90719323
(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(1-pyridin-2-ylprop-1-en-2-yl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 90752548
(4S,7R,8S,13R,14R)-4,8,13-trihydroxy-14-iodo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione
CID 123443603
(1S,3S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 59949922
(1S,3S,7S,10R,12S,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 138106946

Frequently Asked Questions

What is the IUPAC name of (1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione (CID 90823685) is (1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione is CC(=Cc1ccc(C)cn1)[C@H]1C[C@@H]2C[C@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.
What is the InChIKey of (1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is MHRYIUJPPVFCBJ-CTHRYTSXSA-N. The full InChI is InChI=1S/C29H43NO5/c1-17-10-11-23(30-16-17)12-19(3)24-14-22-13-21(22)9-7-8-18(2)27(33)20(4)28(34)29(5,6)25(31)15-26(32)35-24/h10-12,16,18,20-22,24-25,27,31,33H,7-9,13-15H2,1-6H3/t18-,20+,21+,22-,24+,25-,27-/m0/s1.
What are the key properties of (1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione?
(1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 485.67 g/mol, XLogP of 4.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 90823685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).