[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxybenzoyl]-methylamino]propanoate

C60H84Br2ClN9O16 — CID 139458081

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxybenzoyl]-methylamino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxybenzoyl]-methylamino]propanoate (PubChem CID 139458081) has the molecular formula C60H84Br2ClN9O16 and a molecular weight of 1382.64 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxybenzoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxybenzoyl]-methylamino]propanoate
• PubChem CID: 139458081
• Molecular Formula: C60H84Br2ClN9O16
• Molecular Weight: 1382.64 g/mol
• Exact Mass: 1379.41
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxybenzoyl]-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(C=O)CCCCNC(=O)C(CBr)CBr)C(C)C)c(O)c1)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C60H84Br2ClN9O16/c1-32(2)50(67-39(31-73)16-11-12-21-65-52(76)38(29-61)30-62)54(78)69-41(17-14-22-66-57(64)81)53(77)68-40-20-19-37(26-43(40)74)55(79)71(7)35(5)56(80)87-47-27-48(75)72(8)42-24-36(25-44(84-9)49(42)63)23-33(3)15-13-18-46(85-10)60(83)28-45(86-58(82)70-60)34(4)51-59(47,6)88-51/h13,15,18-20,24-26,31-32,34-35,38-39,41,45-47,50-51,67,74,83H,11-12,14,16-17,21-23,27-30H2,1-10H3,(H,65,76)(H,68,77)(H,69,78)(H,70,82)(H3,64,66,81)/b18-13+,33-15+/t34-,35+,39?,41+,45+,46-,47+,50+,51+,59+,60+/m1/s1
• InChIKey: QJSQBGFSMFTGHP-GOKRQIMNSA-N
• XLogP: 5.28
• TPSA: 348.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1382.64
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxybenzoyl]-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxybenzoyl]-methylamino]propanoate (CID 139458081) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxybenzoyl]-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxybenzoyl]-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxybenzoyl]-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(C=O)CCCCNC(=O)C(CBr)CBr)C(C)C)c(O)c1)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxybenzoyl]-methylamino]propanoate?

The InChIKey is QJSQBGFSMFTGHP-GOKRQIMNSA-N. The full InChI is InChI=1S/C60H84Br2ClN9O16/c1-32(2)50(67-39(31-73)16-11-12-21-65-52(76)38(29-61)30-62)54(78)69-41(17-14-22-66-57(64)81)53(77)68-40-20-19-37(26-43(40)74)55(79)71(7)35(5)56(80)87-47-27-48(75)72(8)42-24-36(25-44(84-9)49(42)63)23-33(3)15-13-18-46(85-10)60(83)28-45(86-58(82)70-60)34(4)51-59(47,6)88-51/h13,15,18-20,24-26,31-32,34-35,38-39,41,45-47,50-51,67,74,83H,11-12,14,16-17,21-23,27-30H2,1-10H3,(H,65,76)(H,68,77)(H,69,78)(H,70,82)(H3,64,66,81)/b18-13+,33-15+/t34-,35+,39?,41+,45+,46-,47+,50+,51+,59+,60+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxybenzoyl]-methylamino]propanoate?

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxybenzoyl]-methylamino]propanoate has a molecular weight of 1382.64 g/mol, XLogP of 5.28, 26 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxybenzoyl]-methylamino]propanoate is sourced from PubChem (CID 139458081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).