1-[2-[bis[2-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]thiourea

C63H111N7O36S3 — CID 89041323

About 1-[2-[bis[2-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]thiourea

1-[2-[bis[2-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]thiourea (PubChem CID 89041323) has the molecular formula C63H111N7O36S3 and a molecular weight of 1638.80 g/mol. Its IUPAC name is 1-[2-[bis[2-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[2-[bis[2-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]thiourea
• PubChem CID: 89041323
• Molecular Formula: C63H111N7O36S3
• Molecular Weight: 1638.80 g/mol
• Exact Mass: 1637.62
• IUPAC Name: 1-[2-[bis[2-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]thiourea
• SMILES: OCC1O[C@@H]2OCCCCC3C(CNC(=S)NCCN(CCNC(=S)NCC4O[C@@H]5OC6C(CO)O[C@H](OCCCCC4[C@H](O)C5O)C(O)[C@H]6O)CCNC(=S)NC(CO[C@H]4OC(CO)[C@@H](O)[C@H](O)C4O)(CO[C@H]4OC(CO)[C@@H](O)[C@H](O)C4O)CO[C@H]4OC(CO)[C@@H](O)[C@H](O)C4O)O[C@H](OC1[C@H](O)C2O)C(O)[C@H]3O
• InChI: InChI=1S/C63H111N7O36S3/c71-17-29-36(78)39(81)46(88)55(100-29)95-22-63(23-96-56-47(89)40(82)37(79)30(18-72)101-56,24-97-57-48(90)41(83)38(80)31(19-73)102-57)69-62(109)66-9-12-70(10-7-64-60(107)67-15-27-25-5-1-3-13-93-53-49(91)42(84)51(32(20-74)103-53)105-58(98-27)44(86)34(25)76)11-8-65-61(108)68-16-28-26-6-2-4-14-94-54-50(92)43(85)52(33(21-75)104-54)106-59(99-28)45(87)35(26)77/h25-59,71-92H,1-24H2,(H2,64,67,107)(H2,65,68,108)(H2,66,69,109)/t25?,26?,27?,28?,29?,30?,31?,32?,33?,34-,35-,36+,37+,38+,39-,40-,41-,42+,43+,44?,45?,46?,47?,48?,49?,50?,51?,52?,53-,54-,55-,56-,57-,58+,59+,63?/m0/s1
• InChIKey: FYBQGJAIILYVCD-TWSBYZDKSA-N
• XLogP: -14.96
• TPSA: 649.70 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 40
• Rotatable Bonds: 28
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1638.80
LogP ≤ 5	-14.96
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis[2-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]thiourea?

The IUPAC name of 1-[2-[bis[2-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]thiourea (CID 89041323) is 1-[2-[bis[2-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]thiourea.

What is the SMILES notation for 1-[2-[bis[2-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]thiourea?

The canonical SMILES for 1-[2-[bis[2-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]thiourea is OCC1O[C@@H]2OCCCCC3C(CNC(=S)NCCN(CCNC(=S)NCC4O[C@@H]5OC6C(CO)O[C@H](OCCCCC4[C@H](O)C5O)C(O)[C@H]6O)CCNC(=S)NC(CO[C@H]4OC(CO)[C@@H](O)[C@H](O)C4O)(CO[C@H]4OC(CO)[C@@H](O)[C@H](O)C4O)CO[C@H]4OC(CO)[C@@H](O)[C@H](O)C4O)O[C@H](OC1[C@H](O)C2O)C(O)[C@H]3O.

What is the InChIKey of 1-[2-[bis[2-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]thiourea?

The InChIKey is FYBQGJAIILYVCD-TWSBYZDKSA-N. The full InChI is InChI=1S/C63H111N7O36S3/c71-17-29-36(78)39(81)46(88)55(100-29)95-22-63(23-96-56-47(89)40(82)37(79)30(18-72)101-56,24-97-57-48(90)41(83)38(80)31(19-73)102-57)69-62(109)66-9-12-70(10-7-64-60(107)67-15-27-25-5-1-3-13-93-53-49(91)42(84)51(32(20-74)103-53)105-58(98-27)44(86)34(25)76)11-8-65-61(108)68-16-28-26-6-2-4-14-94-54-50(92)43(85)52(33(21-75)104-54)106-59(99-28)45(87)35(26)77/h25-59,71-92H,1-24H2,(H2,64,67,107)(H2,65,68,108)(H2,66,69,109)/t25?,26?,27?,28?,29?,30?,31?,32?,33?,34-,35-,36+,37+,38+,39-,40-,41-,42+,43+,44?,45?,46?,47?,48?,49?,50?,51?,52?,53-,54-,55-,56-,57-,58+,59+,63?/m0/s1.

What are the key properties of 1-[2-[bis[2-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]thiourea?

1-[2-[bis[2-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]thiourea has a molecular weight of 1638.80 g/mol, XLogP of -14.96, 28 rotatable bonds, 28 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[bis[2-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]thiourea is sourced from PubChem (CID 89041323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).