methyl (9S,19S)-16-(3-ethyl-3-hydroxy-2-oxopentyl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate

C33H37N3O7 — CID 157300376

IUPACmethyl (9S,19S)-16-(3-ethyl-3-hydroxy-2-oxopentyl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate
SMILESCCC(O)(CC)C(=O)CC1Cc2ccc3c(c2)C2(c4ccccc4N[C@H]2O3)c2oc(nc2C(=O)OC)[C@H](C(C)C)NC1=O
InChIInChI=1S/C33H37N3O7/c1-6-32(40,7-2)24(37)16-19-14-18-12-13-23-21(15-18)33(20-10-8-9-11-22(20)34-31(33)42-23)27-26(30(39)41-5)36-29(43-27)25(17(3)4)35-28(19)38/h8-13,15,17,19,25,31,34,40H,6-7,14,16H2,1-5H3,(H,35,38)/t19?,25-,31-,33?/m0/s1
InChIKeyBBVINXDXJIVQBQ-JZCMUVAYSA-N
MW587.67 g/mol
LogP4.44
Rot. Bonds7

About methyl (9S,19S)-16-(3-ethyl-3-hydroxy-2-oxopentyl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate

methyl (9S,19S)-16-(3-ethyl-3-hydroxy-2-oxopentyl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate (PubChem CID 157300376) has the molecular formula C33H37N3O7 and a molecular weight of 587.67 g/mol. Its IUPAC name is methyl (9S,19S)-16-(3-ethyl-3-hydroxy-2-oxopentyl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate.

Molecular Properties

Compound Namemethyl (9S,19S)-16-(3-ethyl-3-hydroxy-2-oxopentyl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate
PubChem CID157300376
Molecular FormulaC33H37N3O7
Molecular Weight587.67 g/mol
Exact Mass587.26
IUPAC Namemethyl (9S,19S)-16-(3-ethyl-3-hydroxy-2-oxopentyl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate
SMILESCCC(O)(CC)C(=O)CC1Cc2ccc3c(c2)C2(c4ccccc4N[C@H]2O3)c2oc(nc2C(=O)OC)[C@H](C(C)C)NC1=O
InChIInChI=1S/C33H37N3O7/c1-6-32(40,7-2)24(37)16-19-14-18-12-13-23-21(15-18)33(20-10-8-9-11-22(20)34-31(33)42-23)27-26(30(39)41-5)36-29(43-27)25(17(3)4)35-28(19)38/h8-13,15,17,19,25,31,34,40H,6-7,14,16H2,1-5H3,(H,35,38)/t19?,25-,31-,33?/m0/s1
InChIKeyBBVINXDXJIVQBQ-JZCMUVAYSA-N
XLogP4.44
TPSA139.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.67
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl (9S,19S)-16-(3-ethyl-3-hydroxy-2-oxopentyl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (9S,19S)-16-(3-ethyl-3-hydroxy-2-oxopentyl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate?
The IUPAC name of methyl (9S,19S)-16-(3-ethyl-3-hydroxy-2-oxopentyl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate (CID 157300376) is methyl (9S,19S)-16-(3-ethyl-3-hydroxy-2-oxopentyl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate.
What is the SMILES notation for methyl (9S,19S)-16-(3-ethyl-3-hydroxy-2-oxopentyl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate?
The canonical SMILES for methyl (9S,19S)-16-(3-ethyl-3-hydroxy-2-oxopentyl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate is CCC(O)(CC)C(=O)CC1Cc2ccc3c(c2)C2(c4ccccc4N[C@H]2O3)c2oc(nc2C(=O)OC)[C@H](C(C)C)NC1=O.
What is the InChIKey of methyl (9S,19S)-16-(3-ethyl-3-hydroxy-2-oxopentyl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate?
The InChIKey is BBVINXDXJIVQBQ-JZCMUVAYSA-N. The full InChI is InChI=1S/C33H37N3O7/c1-6-32(40,7-2)24(37)16-19-14-18-12-13-23-21(15-18)33(20-10-8-9-11-22(20)34-31(33)42-23)27-26(30(39)41-5)36-29(43-27)25(17(3)4)35-28(19)38/h8-13,15,17,19,25,31,34,40H,6-7,14,16H2,1-5H3,(H,35,38)/t19?,25-,31-,33?/m0/s1.
What are the key properties of methyl (9S,19S)-16-(3-ethyl-3-hydroxy-2-oxopentyl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate?
methyl (9S,19S)-16-(3-ethyl-3-hydroxy-2-oxopentyl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate has a molecular weight of 587.67 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9S,19S)-16-(3-ethyl-3-hydroxy-2-oxopentyl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate is sourced from PubChem (CID 157300376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).