(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

C29H50O6 — CID 10896313

IUPAC(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
SMILESCO[C@@H]1C[C@@]2(C)C(C[C@@H]1O)C(=O)OC[C@H]1[C@@H]3CC[C@H]([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C29H50O6/c1-15(2)16(3)25(31)26(32)17(4)19-8-9-20-18-14-35-27(33)22-12-23(30)24(34-7)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-32H,8-14H2,1-7H3/t16-,17-,18-,19+,20-,21-,22?,23-,24+,25+,26+,28+,29+/m0/s1
InChIKeyUSSBSZKSUSMKBZ-LOPGKBPISA-N
MW494.71 g/mol
LogP4.04
Rot. Bonds6

About (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

(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 (PubChem CID 10896313) has the molecular formula C29H50O6 and a molecular weight of 494.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10896313
Molecular FormulaC29H50O6
Molecular Weight494.71 g/mol
Exact Mass494.36
IUPAC Name(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
SMILESCO[C@@H]1C[C@@]2(C)C(C[C@@H]1O)C(=O)OC[C@H]1[C@@H]3CC[C@H]([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C29H50O6/c1-15(2)16(3)25(31)26(32)17(4)19-8-9-20-18-14-35-27(33)22-12-23(30)24(34-7)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-32H,8-14H2,1-7H3/t16-,17-,18-,19+,20-,21-,22?,23-,24+,25+,26+,28+,29+/m0/s1
InChIKeyUSSBSZKSUSMKBZ-LOPGKBPISA-N
XLogP4.04
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.71
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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,5R,7S,11S,12S,15R,16S)-15-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 162961959
(2R,5S,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 46173984
(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,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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1C[C@@]2(C)C(C[C@@H]1O)C(=O)OC[C@H]1[C@@H]3CC[C@H]([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is USSBSZKSUSMKBZ-LOPGKBPISA-N. The full InChI is InChI=1S/C29H50O6/c1-15(2)16(3)25(31)26(32)17(4)19-8-9-20-18-14-35-27(33)22-12-23(30)24(34-7)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-32H,8-14H2,1-7H3/t16-,17-,18-,19+,20-,21-,22?,23-,24+,25+,26+,28+,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 494.71 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10896313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).