(3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione

C20H36O8 — CID 10216217

IUPAC(3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione
SMILESC[C@@H]1[C@@H](O)[C@@H](C)C[C@](O)(CO)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@H]1O
InChIInChI=1S/C20H36O8/c1-9-7-20(27,8-21)18(25)12(4)16(23)10(2)14(6)28-19(26)13(5)17(24)11(3)15(9)22/h9-17,21-24,27H,7-8H2,1-6H3/t9-,10-,11+,12+,13+,14+,15-,16-,17-,20-/m0/s1
InChIKeyPPWDUQXVEZPUFH-CHHYGBEXSA-N
MW404.50 g/mol
LogP-0.12
Rot. Bonds1

About (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione

(3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 10216217) has the molecular formula C20H36O8 and a molecular weight of 404.50 g/mol. Its IUPAC name is (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione
PubChem CID10216217
Molecular FormulaC20H36O8
Molecular Weight404.50 g/mol
Exact Mass404.24
IUPAC Name(3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione
SMILESC[C@@H]1[C@@H](O)[C@@H](C)C[C@](O)(CO)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@H]1O
InChIInChI=1S/C20H36O8/c1-9-7-20(27,8-21)18(25)12(4)16(23)10(2)14(6)28-19(26)13(5)17(24)11(3)15(9)22/h9-17,21-24,27H,7-8H2,1-6H3/t9-,10-,11+,12+,13+,14+,15-,16-,17-,20-/m0/s1
InChIKeyPPWDUQXVEZPUFH-CHHYGBEXSA-N
XLogP-0.12
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 5-0.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione with MolForge

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Related Compounds

(3R,4R,5R,6R)-4-hydroxy-3,5,6-trimethyloxan-2-one
CID 58594793
4,6-dihydroxy-3,5,7,9,11,12-hexamethyl-oxacyclododecane-2,10-dione
CID 23397910
(3S,5R,6S,7R,8R,9R,12S,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
CID 125035142
(3S,5R,6S,7S,8R,9R,12S,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
CID 125035139
(3S,4R,5R)-3-hydroxy-4,5-dimethyloxolan-2-one
CID 130927474
(3S,4R,6R)-4,6-dihydroxy-3,7-dimethyloxepan-2-one
CID 91061020
(4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one
CID 59511089
14-(chloromethyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 20826742
(3S,4R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 144754191
(3S,4R,5S,6S)-4-hydroxy-6-(3-hydroxypropyl)-3,5-dimethyloxan-2-one
CID 46894503
(3S,4S)-3,4-dimethyloxetan-2-one
CID 12501630
(3R,4R,5S,6S,7R,9S,10Z,11S,12S,13R,14S)-14-ethyl-4,6,7,12,13-pentahydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 125029696

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione?
The IUPAC name of (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione (CID 10216217) is (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione is C[C@@H]1[C@@H](O)[C@@H](C)C[C@](O)(CO)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@H]1O.
What is the InChIKey of (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione?
The InChIKey is PPWDUQXVEZPUFH-CHHYGBEXSA-N. The full InChI is InChI=1S/C20H36O8/c1-9-7-20(27,8-21)18(25)12(4)16(23)10(2)14(6)28-19(26)13(5)17(24)11(3)15(9)22/h9-17,21-24,27H,7-8H2,1-6H3/t9-,10-,11+,12+,13+,14+,15-,16-,17-,20-/m0/s1.
What are the key properties of (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione?
(3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 404.50 g/mol, XLogP of -0.12, 1 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 10216217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).