(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-[[4-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;dihydrochloride

C66H95Cl2N11O17S — CID 158151046

IUPAC(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-[[4-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;dihydrochloride
SMILESCOc1cc(C[C@@H](O)[C@@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NCc3ccc(-c4nnc(-c5ccc(N6CCC(OC)(C7CCCCC7)CC6)cc5)s4)cc3)C[C@@H](O)CNC(=O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@H]([C@H](O)CCNC(CO)CO)NC2=O)ccc1O.Cl.Cl
InChIInChI=1S/C66H93N11O17S.2ClH/c1-36-32-77-56(57(36)86)61(90)69-31-45(81)28-47(68-30-38-10-13-40(14-11-38)62-73-74-63(95-62)41-15-17-44(18-16-41)75-24-21-66(94-4,22-25-75)42-8-6-5-7-9-42)58(87)70-53(37(2)80)64(91)76-33-46(82)29-48(76)59(88)71-54(51(85)26-39-12-19-49(83)52(27-39)93-3)60(89)72-55(65(77)92)50(84)20-23-67-43(34-78)35-79;;/h10-19,27,36-37,42-43,45-48,50-51,53-57,67-68,78-86H,5-9,20-26,28-35H2,1-4H3,(H,69,90)(H,70,87)(H,71,88)(H,72,89);2*1H/t36-,37+,45+,46+,47-,48-,50+,51+,53-,54-,55-,56-,57-;;/m0../s1
InChIKeyGQFBBVWUGOQSDK-XHZXEYOFSA-N
MW1417.52 g/mol
LogP-0.36
Rot. Bonds20

About (3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-[[4-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;dihydrochloride

(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-[[4-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;dihydrochloride (PubChem CID 158151046) has the molecular formula C66H95Cl2N11O17S and a molecular weight of 1417.52 g/mol. Its IUPAC name is (3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-[[4-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;dihydrochloride.

Molecular Properties

Compound Name(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-[[4-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;dihydrochloride
PubChem CID158151046
Molecular FormulaC66H95Cl2N11O17S
Molecular Weight1417.52 g/mol
Exact Mass1415.60
IUPAC Name(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-[[4-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;dihydrochloride
SMILESCOc1cc(C[C@@H](O)[C@@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NCc3ccc(-c4nnc(-c5ccc(N6CCC(OC)(C7CCCCC7)CC6)cc5)s4)cc3)C[C@@H](O)CNC(=O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@H]([C@H](O)CCNC(CO)CO)NC2=O)ccc1O.Cl.Cl
InChIInChI=1S/C66H93N11O17S.2ClH/c1-36-32-77-56(57(36)86)61(90)69-31-45(81)28-47(68-30-38-10-13-40(14-11-38)62-73-74-63(95-62)41-15-17-44(18-16-41)75-24-21-66(94-4,22-25-75)42-8-6-5-7-9-42)58(87)70-53(37(2)80)64(91)76-33-46(82)29-48(76)59(88)71-54(51(85)26-39-12-19-49(83)52(27-39)93-3)60(89)72-55(65(77)92)50(84)20-23-67-43(34-78)35-79;;/h10-19,27,36-37,42-43,45-48,50-51,53-57,67-68,78-86H,5-9,20-26,28-35H2,1-4H3,(H,69,90)(H,70,87)(H,71,88)(H,72,89);2*1H/t36-,37+,45+,46+,47-,48-,50+,51+,53-,54-,55-,56-,57-;;/m0../s1
InChIKeyGQFBBVWUGOQSDK-XHZXEYOFSA-N
XLogP-0.36
TPSA410.63 Ų
H-Bond Donors15
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001417.52
LogP ≤ 5-0.36
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1023

Analyze (3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-[[4-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-[[4-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;dihydrochloride?
The IUPAC name of (3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-[[4-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;dihydrochloride (CID 158151046) is (3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-[[4-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;dihydrochloride.
What is the SMILES notation for (3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-[[4-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;dihydrochloride?
The canonical SMILES for (3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-[[4-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;dihydrochloride is COc1cc(C[C@@H](O)[C@@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NCc3ccc(-c4nnc(-c5ccc(N6CCC(OC)(C7CCCCC7)CC6)cc5)s4)cc3)C[C@@H](O)CNC(=O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@H]([C@H](O)CCNC(CO)CO)NC2=O)ccc1O.Cl.Cl.
What is the InChIKey of (3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-[[4-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;dihydrochloride?
The InChIKey is GQFBBVWUGOQSDK-XHZXEYOFSA-N. The full InChI is InChI=1S/C66H93N11O17S.2ClH/c1-36-32-77-56(57(36)86)61(90)69-31-45(81)28-47(68-30-38-10-13-40(14-11-38)62-73-74-63(95-62)41-15-17-44(18-16-41)75-24-21-66(94-4,22-25-75)42-8-6-5-7-9-42)58(87)70-53(37(2)80)64(91)76-33-46(82)29-48(76)59(88)71-54(51(85)26-39-12-19-49(83)52(27-39)93-3)60(89)72-55(65(77)92)50(84)20-23-67-43(34-78)35-79;;/h10-19,27,36-37,42-43,45-48,50-51,53-57,67-68,78-86H,5-9,20-26,28-35H2,1-4H3,(H,69,90)(H,70,87)(H,71,88)(H,72,89);2*1H/t36-,37+,45+,46+,47-,48-,50+,51+,53-,54-,55-,56-,57-;;/m0../s1.
What are the key properties of (3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-[[4-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;dihydrochloride?
(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-[[4-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;dihydrochloride has a molecular weight of 1417.52 g/mol, XLogP of -0.36, 20 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-18-[[4-[5-[4-(4-cyclohexyl-4-methoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;dihydrochloride is sourced from PubChem (CID 158151046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).