(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-5-(pentylsulfonylmethyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid

C69H102N10O19S4 — CID 167612894

About (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-5-(pentylsulfonylmethyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid

(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-5-(pentylsulfonylmethyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid (PubChem CID 167612894) has the molecular formula C69H102N10O19S4 and a molecular weight of 1503.89 g/mol. Its IUPAC name is (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-5-(pentylsulfonylmethyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid.

Molecular Properties

• Compound Name: (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-5-(pentylsulfonylmethyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid
• PubChem CID: 167612894
• Molecular Formula: C69H102N10O19S4
• Molecular Weight: 1503.89 g/mol
• Exact Mass: 1502.62
• IUPAC Name: (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-5-(pentylsulfonylmethyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid
• SMILES: CCCCCS(=O)(=O)C[C@H]1CSCc2cc(CSCCCC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc(c2)CSC[C@@H](C(=O)O)CC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C69H102N10O19S4/c1-3-4-8-30-102(97,98)45-52-44-101-42-50-32-48(40-99-29-11-14-53(81)36-74-21-23-75(37-60(84)85)25-27-77(39-62(88)89)28-26-76(24-22-74)38-61(86)87)31-49(33-50)41-100-43-51(69(95)96)35-58(82)55(34-47-12-6-5-7-13-47)72-64(90)54(17-18-59(70)83)71-66(92)63(46(2)80)73-65(91)56-15-9-19-78(56)68(94)57-16-10-20-79(57)67(52)93/h5-7,12-13,31-33,46,51-52,54-57,63,80H,3-4,8-11,14-30,34-45H2,1-2H3,(H2,70,83)(H,71,92)(H,72,90)(H,73,91)(H,84,85)(H,86,87)(H,88,89)(H,95,96)/t46-,51+,52-,54+,55+,56+,57+,63+/m1/s1
• InChIKey: LIAMUCGWNDLUBX-CIRPSRFISA-N
• XLogP: 1.43
• TPSA: 421.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1503.89
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-5-(pentylsulfonylmethyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid?

The IUPAC name of (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-5-(pentylsulfonylmethyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid (CID 167612894) is (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-5-(pentylsulfonylmethyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid.

What is the SMILES notation for (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-5-(pentylsulfonylmethyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid?

The canonical SMILES for (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-5-(pentylsulfonylmethyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid is CCCCCS(=O)(=O)C[C@H]1CSCc2cc(CSCCCC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc(c2)CSC[C@@H](C(=O)O)CC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-5-(pentylsulfonylmethyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid?

The InChIKey is LIAMUCGWNDLUBX-CIRPSRFISA-N. The full InChI is InChI=1S/C69H102N10O19S4/c1-3-4-8-30-102(97,98)45-52-44-101-42-50-32-48(40-99-29-11-14-53(81)36-74-21-23-75(37-60(84)85)25-27-77(39-62(88)89)28-26-76(24-22-74)38-61(86)87)31-49(33-50)41-100-43-51(69(95)96)35-58(82)55(34-47-12-6-5-7-13-47)72-64(90)54(17-18-59(70)83)71-66(92)63(46(2)80)73-65(91)56-15-9-19-78(56)68(94)57-16-10-20-79(57)67(52)93/h5-7,12-13,31-33,46,51-52,54-57,63,80H,3-4,8-11,14-30,34-45H2,1-2H3,(H2,70,83)(H,71,92)(H,72,90)(H,73,91)(H,84,85)(H,86,87)(H,88,89)(H,95,96)/t46-,51+,52-,54+,55+,56+,57+,63+/m1/s1.

What are the key properties of (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-5-(pentylsulfonylmethyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid?

(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-5-(pentylsulfonylmethyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid has a molecular weight of 1503.89 g/mol, XLogP of 1.43, 27 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-5-(pentylsulfonylmethyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid is sourced from PubChem (CID 167612894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).