(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2R,3R,4R,5S)-1,3,4-trihydroxy-5,6-dimethylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one

C28H48O7 — CID 101249003

IUPAC(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2R,3R,4R,5S)-1,3,4-trihydroxy-5,6-dimethylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
SMILESCC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](CO)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H48O7/c1-14(2)15(3)24(32)25(33)16(12-29)18-6-7-19-17-13-35-26(34)21-10-22(30)23(31)11-28(21,5)20(17)8-9-27(18,19)4/h14-25,29-33H,6-13H2,1-5H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1
InChIKeyHQFRZJKZGDPWRS-KNBKMWSGSA-N
MW496.69 g/mol
LogP2.36
Rot. Bonds6

About (1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2R,3R,4R,5S)-1,3,4-trihydroxy-5,6-dimethylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one

(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2R,3R,4R,5S)-1,3,4-trihydroxy-5,6-dimethylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one (PubChem CID 101249003) has the molecular formula C28H48O7 and a molecular weight of 496.69 g/mol. Its IUPAC name is (1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2R,3R,4R,5S)-1,3,4-trihydroxy-5,6-dimethylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one.

Molecular Properties

Compound Name(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2R,3R,4R,5S)-1,3,4-trihydroxy-5,6-dimethylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
PubChem CID101249003
Molecular FormulaC28H48O7
Molecular Weight496.69 g/mol
Exact Mass496.34
IUPAC Name(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2R,3R,4R,5S)-1,3,4-trihydroxy-5,6-dimethylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
SMILESCC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](CO)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H48O7/c1-14(2)15(3)24(32)25(33)16(12-29)18-6-7-19-17-13-35-26(34)21-10-22(30)23(31)11-28(21,5)20(17)8-9-27(18,19)4/h14-25,29-33H,6-13H2,1-5H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1
InChIKeyHQFRZJKZGDPWRS-KNBKMWSGSA-N
XLogP2.36
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.69
LogP ≤ 52.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2R,3R,4R,5S)-1,3,4-trihydroxy-5,6-dimethylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one with MolForge

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Related Compounds

(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(4S,5R,6R,7S)-5,6-dihydroxy-7,8-dimethylnonan-4-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 151757537
(1R,2R,4R,5S,7R,11S,12R,15S,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 125181621
(1S,2R,4R,5S,7R,11S,12R,15S,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 125181623
(1S,2R,4R,5S,7S,11S,12S,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 57404554
(1R,2R,4R,5S,7R,11R,12S,15R,16R)-15-[(2S,3R,4S,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 53393717
(1R,2R,4S,5R,7S,11R,12S,15S,16S)-15-[(2R,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 98078312
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3S,4R)-3,4-dihydroxy-5-methylhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 18635280
(2R,4R,5S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-methylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 135016205
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2S,3R,4R,5S)-7,7,7-trideuterio-3,4-dihydroxy-6-methyl-5-(trideuteriomethyl)heptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 11329247
(1S,2R,4R,5S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-4-methoxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 10896313
(1S,2R,4S,5R,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 10255205
(1S,2R,4S,5R,7R,11S,12S,15R,16S)-15-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 10323491

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2R,3R,4R,5S)-1,3,4-trihydroxy-5,6-dimethylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one?
The IUPAC name of (1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2R,3R,4R,5S)-1,3,4-trihydroxy-5,6-dimethylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one (CID 101249003) is (1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2R,3R,4R,5S)-1,3,4-trihydroxy-5,6-dimethylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one.
What is the SMILES notation for (1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2R,3R,4R,5S)-1,3,4-trihydroxy-5,6-dimethylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one?
The canonical SMILES for (1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2R,3R,4R,5S)-1,3,4-trihydroxy-5,6-dimethylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one is CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](CO)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2R,3R,4R,5S)-1,3,4-trihydroxy-5,6-dimethylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one?
The InChIKey is HQFRZJKZGDPWRS-KNBKMWSGSA-N. The full InChI is InChI=1S/C28H48O7/c1-14(2)15(3)24(32)25(33)16(12-29)18-6-7-19-17-13-35-26(34)21-10-22(30)23(31)11-28(21,5)20(17)8-9-27(18,19)4/h14-25,29-33H,6-13H2,1-5H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1.
What are the key properties of (1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2R,3R,4R,5S)-1,3,4-trihydroxy-5,6-dimethylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one?
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2R,3R,4R,5S)-1,3,4-trihydroxy-5,6-dimethylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one has a molecular weight of 496.69 g/mol, XLogP of 2.36, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2R,3R,4R,5S)-1,3,4-trihydroxy-5,6-dimethylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one is sourced from PubChem (CID 101249003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).