(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2S,3S,6R,8R,9R,10R)-8-methoxy-2,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-4-propyl-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol

C38H76N4O5 — CID 172550210

IUPAC(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2S,3S,6R,8R,9R,10R)-8-methoxy-2,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-4-propyl-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol
SMILESCCCN1C[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H](C)CC(C)(C)CO[C@@H](C)[C@@H]1CN1CCN(CC(C)C)CC1
InChIInChI=1S/C38H76N4O5/c1-14-15-42-24-28(4)21-38(10,44-13)35(47-36-34(43)32(39(11)12)20-30(6)46-36)29(5)22-37(8,9)26-45-31(7)33(42)25-41-18-16-40(17-19-41)23-27(2)3/h27-36,43H,14-26H2,1-13H3/t28-,29-,30-,31+,32+,33+,34-,35-,36+,38-/m1/s1
InChIKeyJSGSKDBGVZRXAE-VITOCOADSA-N
MW669.05 g/mol
LogP5.05
Rot. Bonds10

About (2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2S,3S,6R,8R,9R,10R)-8-methoxy-2,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-4-propyl-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol

(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2S,3S,6R,8R,9R,10R)-8-methoxy-2,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-4-propyl-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol (PubChem CID 172550210) has the molecular formula C38H76N4O5 and a molecular weight of 669.05 g/mol. Its IUPAC name is (2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2S,3S,6R,8R,9R,10R)-8-methoxy-2,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-4-propyl-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2S,3S,6R,8R,9R,10R)-8-methoxy-2,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-4-propyl-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol
PubChem CID172550210
Molecular FormulaC38H76N4O5
Molecular Weight669.05 g/mol
Exact Mass668.58
IUPAC Name(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2S,3S,6R,8R,9R,10R)-8-methoxy-2,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-4-propyl-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol
SMILESCCCN1C[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H](C)CC(C)(C)CO[C@@H](C)[C@@H]1CN1CCN(CC(C)C)CC1
InChIInChI=1S/C38H76N4O5/c1-14-15-42-24-28(4)21-38(10,44-13)35(47-36-34(43)32(39(11)12)20-30(6)46-36)29(5)22-37(8,9)26-45-31(7)33(42)25-41-18-16-40(17-19-41)23-27(2)3/h27-36,43H,14-26H2,1-13H3/t28-,29-,30-,31+,32+,33+,34-,35-,36+,38-/m1/s1
InChIKeyJSGSKDBGVZRXAE-VITOCOADSA-N
XLogP5.05
TPSA70.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.05
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2S,3S,6R,8R,9R,10R)-8-methoxy-2,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-4-propyl-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol with MolForge

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Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-[(2S,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridec-3-yl]methanone
CID 172550195
(2S,3S,6R,8R,9R,10R)-3-[(4-benzylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione
CID 166149648
[4-[[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-propyl-1-oxa-4-azacyclotridec-3-yl]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 172550216
2-[3-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridec-3-yl]azetidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 175976716
(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(1-methylsulfonylpiperidin-4-yl)-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol
CID 175976701
(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-(2-methylpropyl)azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione
CID 164785256
(3R,6R,8R,9R,10R,12S)-3-[(4-cyclopropylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[2-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-11,13-dioxo-1-oxa-4-azacyclotridec-6-yl]ethyl]-8-methoxy-4,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione
CID 166149697
(2R,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-3-(1-propylazetidin-3-yl)-1-oxa-4-azacyclotridecane-11,13-dione
CID 164785468
(2S,3S,6R,8R,9R,10R)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-1-oxa-4-azacyclotridecane-11,13-dione
CID 166149416
(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,2,4,6,8,10,12,12-octamethyl-3-[(1-propylpiperidin-4-yl)methyl]-1-oxa-4-azacyclotridecane-11,13-dione
CID 167414464
(3S,6R,8R,9R,10R)-4-acetyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecane-11,13-dione
CID 166149431
(3S,6R,8R,9R,10S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(3R)-1-propan-2-ylpiperidin-3-yl]-1-oxa-4-azacyclotridecan-13-one
CID 167097955

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2S,3S,6R,8R,9R,10R)-8-methoxy-2,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-4-propyl-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol?
The IUPAC name of (2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2S,3S,6R,8R,9R,10R)-8-methoxy-2,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-4-propyl-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol (CID 172550210) is (2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2S,3S,6R,8R,9R,10R)-8-methoxy-2,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-4-propyl-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol.
What is the SMILES notation for (2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2S,3S,6R,8R,9R,10R)-8-methoxy-2,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-4-propyl-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol?
The canonical SMILES for (2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2S,3S,6R,8R,9R,10R)-8-methoxy-2,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-4-propyl-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol is CCCN1C[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H](C)CC(C)(C)CO[C@@H](C)[C@@H]1CN1CCN(CC(C)C)CC1.
What is the InChIKey of (2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2S,3S,6R,8R,9R,10R)-8-methoxy-2,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-4-propyl-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol?
The InChIKey is JSGSKDBGVZRXAE-VITOCOADSA-N. The full InChI is InChI=1S/C38H76N4O5/c1-14-15-42-24-28(4)21-38(10,44-13)35(47-36-34(43)32(39(11)12)20-30(6)46-36)29(5)22-37(8,9)26-45-31(7)33(42)25-41-18-16-40(17-19-41)23-27(2)3/h27-36,43H,14-26H2,1-13H3/t28-,29-,30-,31+,32+,33+,34-,35-,36+,38-/m1/s1.
What are the key properties of (2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2S,3S,6R,8R,9R,10R)-8-methoxy-2,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-4-propyl-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol?
(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2S,3S,6R,8R,9R,10R)-8-methoxy-2,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-4-propyl-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol has a molecular weight of 669.05 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2S,3S,6R,8R,9R,10R)-8-methoxy-2,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-4-propyl-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol is sourced from PubChem (CID 172550210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).