(2R,4R,5S,15R,16S)-15-[(2S,3R,4R,5S)-5-cyclobutyl-3,4-dihydroxyhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one

C29H48O6 — CID 10815026

IUPAC(2R,4R,5S,15R,16S)-15-[(2S,3R,4R,5S)-5-cyclobutyl-3,4-dihydroxyhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one
SMILESC[C@H]([C@@H](O)[C@H](O)[C@@H](C)C1CCC1)[C@H]1CCC2C3CC(=O)OC4C[C@H](O)[C@H](O)C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C29H48O6/c1-15(17-6-5-7-17)26(33)27(34)16(2)19-8-9-20-18-12-25(32)35-24-13-22(30)23(31)14-29(24,4)21(18)10-11-28(19,20)3/h15-24,26-27,30-31,33-34H,5-14H2,1-4H3/t15-,16-,18?,19+,20?,21?,22-,23+,24?,26+,27+,28+,29+/m0/s1
InChIKeyIILXNTCFZBYNRK-HMKTZZFASA-N
MW492.70 g/mol
LogP3.68
Rot. Bonds5

About (2R,4R,5S,15R,16S)-15-[(2S,3R,4R,5S)-5-cyclobutyl-3,4-dihydroxyhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one

(2R,4R,5S,15R,16S)-15-[(2S,3R,4R,5S)-5-cyclobutyl-3,4-dihydroxyhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one (PubChem CID 10815026) has the molecular formula C29H48O6 and a molecular weight of 492.70 g/mol. Its IUPAC name is (2R,4R,5S,15R,16S)-15-[(2S,3R,4R,5S)-5-cyclobutyl-3,4-dihydroxyhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one.

Molecular Properties

Compound Name(2R,4R,5S,15R,16S)-15-[(2S,3R,4R,5S)-5-cyclobutyl-3,4-dihydroxyhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one
PubChem CID10815026
Molecular FormulaC29H48O6
Molecular Weight492.70 g/mol
Exact Mass492.35
IUPAC Name(2R,4R,5S,15R,16S)-15-[(2S,3R,4R,5S)-5-cyclobutyl-3,4-dihydroxyhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one
SMILESC[C@H]([C@@H](O)[C@H](O)[C@@H](C)C1CCC1)[C@H]1CCC2C3CC(=O)OC4C[C@H](O)[C@H](O)C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C29H48O6/c1-15(17-6-5-7-17)26(33)27(34)16(2)19-8-9-20-18-12-25(32)35-24-13-22(30)23(31)14-29(24,4)21(18)10-11-28(19,20)3/h15-24,26-27,30-31,33-34H,5-14H2,1-4H3/t15-,16-,18?,19+,20?,21?,22-,23+,24?,26+,27+,28+,29+/m0/s1
InChIKeyIILXNTCFZBYNRK-HMKTZZFASA-N
XLogP3.68
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.70
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,4R,5S,15R,16S)-15-[(2S,3R,4R,5S)-5-cyclobutyl-3,4-dihydroxyhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one with MolForge

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Related Compounds

(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methylheptadecan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one
CID 11801833
(2R,3S,10R,13S,17R)-17-[(3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 70861779
(2R,3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 13039044
(2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 13039037
(2R,3S,5R,8R,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 161437148
(2S,3R,5S,8R,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 161437149
(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,3S,5S,8S,9S,10R,13S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(2S,3R,4R,5S)-3,4,7-trihydroxy-5,6-dimethylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 56928128
(2R,3S,10R,13S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 25221090
(2S,3R,5R,8S,9S,10R,13S,14S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 10005309
(2S,3R,10R,13S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 59444577
(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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,15R,16S)-15-[(2S,3R,4R,5S)-5-cyclobutyl-3,4-dihydroxyhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one?
The IUPAC name of (2R,4R,5S,15R,16S)-15-[(2S,3R,4R,5S)-5-cyclobutyl-3,4-dihydroxyhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one (CID 10815026) is (2R,4R,5S,15R,16S)-15-[(2S,3R,4R,5S)-5-cyclobutyl-3,4-dihydroxyhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one.
What is the SMILES notation for (2R,4R,5S,15R,16S)-15-[(2S,3R,4R,5S)-5-cyclobutyl-3,4-dihydroxyhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one?
The canonical SMILES for (2R,4R,5S,15R,16S)-15-[(2S,3R,4R,5S)-5-cyclobutyl-3,4-dihydroxyhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one is C[C@H]([C@@H](O)[C@H](O)[C@@H](C)C1CCC1)[C@H]1CCC2C3CC(=O)OC4C[C@H](O)[C@H](O)C[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (2R,4R,5S,15R,16S)-15-[(2S,3R,4R,5S)-5-cyclobutyl-3,4-dihydroxyhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one?
The InChIKey is IILXNTCFZBYNRK-HMKTZZFASA-N. The full InChI is InChI=1S/C29H48O6/c1-15(17-6-5-7-17)26(33)27(34)16(2)19-8-9-20-18-12-25(32)35-24-13-22(30)23(31)14-29(24,4)21(18)10-11-28(19,20)3/h15-24,26-27,30-31,33-34H,5-14H2,1-4H3/t15-,16-,18?,19+,20?,21?,22-,23+,24?,26+,27+,28+,29+/m0/s1.
What are the key properties of (2R,4R,5S,15R,16S)-15-[(2S,3R,4R,5S)-5-cyclobutyl-3,4-dihydroxyhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one?
(2R,4R,5S,15R,16S)-15-[(2S,3R,4R,5S)-5-cyclobutyl-3,4-dihydroxyhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one has a molecular weight of 492.70 g/mol, XLogP of 3.68, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,15R,16S)-15-[(2S,3R,4R,5S)-5-cyclobutyl-3,4-dihydroxyhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one is sourced from PubChem (CID 10815026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).