[(9S)-9-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 3-bromo-2-(bromomethyl)propanoate — IUPAC name, SMILES, InChIKey & properties

Name: [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 3-bromo-2-(bromomethyl)propanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 3-bromo-2-(bromomethyl)propanoate

[(9S)-9-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 3-bromo-2-(bromomethyl)propanoate (PubChem CID 161249084) has the molecular formula C67H89Br2ClN6O15 and a molecular weight of 1413.74 g/mol. Its IUPAC name is [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 3-bromo-2-(bromomethyl)propanoate.

Molecular Properties

Compound Name	[(9S)-9-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 3-bromo-2-(bromomethyl)propanoate
PubChem CID	161249084
Molecular Formula	C67H89Br2ClN6O15
Molecular Weight	1413.74 g/mol
Exact Mass	1410.44
IUPAC Name	[(9S)-9-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 3-bromo-2-(bromomethyl)propanoate
SMILES	CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c2ccc3nc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCC(C)OC(=O)C(CBr)CBr)C(C)C)ccc3c2)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)CC(=O)O2
InChI	InChI=1S/C67H89Br2ClN6O15/c1-37(2)49(31-48(77)18-13-12-17-40(5)88-64(84)46(35-68)36-69)61(81)74-51(19-15-25-72-65(71)85)53(78)30-47-23-21-44-29-45(22-24-50(44)73-47)62(82)75(9)42(7)63(83)90-56-32-57(79)76(10)52-28-43(27-39(4)59(52)70)26-38(3)16-14-20-55(87-11)67(86)33-54(89-58(80)34-67)41(6)60-66(56,8)91-60/h14,16,20-24,27-29,37,40-42,46,49,51,54-56,60,86H,12-13,15,17-19,25-26,30-36H2,1-11H3,(H,74,81)(H3,71,72,85)/b20-14+,38-16+/t40?,41-,42+,49+,51+,54+,55-,56+,60+,66+,67-/m1/s1
InChIKey	ZCIVGZQWQOMRFG-PAYBBXGYSA-N
XLogP	9.10
TPSA	292.76 Å²
H-Bond Donors	4
H-Bond Acceptors	16
Rotatable Bonds	26
Heavy Atoms	91
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1413.74
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 3-bromo-2-(bromomethyl)propanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 3-bromo-2-(bromomethyl)propanoate?

The IUPAC name of [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 3-bromo-2-(bromomethyl)propanoate (CID 161249084) is [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 3-bromo-2-(bromomethyl)propanoate.

What is the SMILES notation for [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 3-bromo-2-(bromomethyl)propanoate?

The canonical SMILES for [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 3-bromo-2-(bromomethyl)propanoate is CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c2ccc3nc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCC(C)OC(=O)C(CBr)CBr)C(C)C)ccc3c2)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)CC(=O)O2.

What is the InChIKey of [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 3-bromo-2-(bromomethyl)propanoate?

The InChIKey is ZCIVGZQWQOMRFG-PAYBBXGYSA-N. The full InChI is InChI=1S/C67H89Br2ClN6O15/c1-37(2)49(31-48(77)18-13-12-17-40(5)88-64(84)46(35-68)36-69)61(81)74-51(19-15-25-72-65(71)85)53(78)30-47-23-21-44-29-45(22-24-50(44)73-47)62(82)75(9)42(7)63(83)90-56-32-57(79)76(10)52-28-43(27-39(4)59(52)70)26-38(3)16-14-20-55(87-11)67(86)33-54(89-58(80)34-67)41(6)60-66(56,8)91-60/h14,16,20-24,27-29,37,40-42,46,49,51,54-56,60,86H,12-13,15,17-19,25-26,30-36H2,1-11H3,(H,74,81)(H3,71,72,85)/b20-14+,38-16+/t40?,41-,42+,49+,51+,54+,55-,56+,60+,66+,67-/m1/s1.

What are the key properties of [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 3-bromo-2-(bromomethyl)propanoate?

Where does this data come from?

All data for [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 3-bromo-2-(bromomethyl)propanoate is sourced from PubChem (CID 161249084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).