(29S)-10-chloro-25-methyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.12.2.04,31.07,12]hentriaconta-1(30),2,4(31),7(12),8,10-hexaene-29-carboxylic acid

C30H39ClN2O4 — CID 139477871

IUPAC(29S)-10-chloro-25-methyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.12.2.04,31.07,12]hentriaconta-1(30),2,4(31),7(12),8,10-hexaene-29-carboxylic acid
SMILESCN1CCCCCCCN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)[C@@H](C(=O)O)CCC1=O
InChIInChI=1S/C30H39ClN2O4/c1-32-16-6-3-2-4-7-17-33-18-8-5-9-22-19-25(31)12-10-24(22)21-37-28-14-11-23(20-27(28)33)26(30(35)36)13-15-29(32)34/h10-12,14,19-20,26H,2-9,13,15-18,21H2,1H3,(H,35,36)/t26-/m0/s1
InChIKeyKCKKINRPDZWFDP-SANMLTNESA-N
MW527.11 g/mol
LogP6.43
Rot. Bonds1

About (29S)-10-chloro-25-methyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.12.2.04,31.07,12]hentriaconta-1(30),2,4(31),7(12),8,10-hexaene-29-carboxylic acid

(29S)-10-chloro-25-methyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.12.2.04,31.07,12]hentriaconta-1(30),2,4(31),7(12),8,10-hexaene-29-carboxylic acid (PubChem CID 139477871) has the molecular formula C30H39ClN2O4 and a molecular weight of 527.11 g/mol. Its IUPAC name is (29S)-10-chloro-25-methyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.12.2.04,31.07,12]hentriaconta-1(30),2,4(31),7(12),8,10-hexaene-29-carboxylic acid.

Molecular Properties

Compound Name(29S)-10-chloro-25-methyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.12.2.04,31.07,12]hentriaconta-1(30),2,4(31),7(12),8,10-hexaene-29-carboxylic acid
PubChem CID139477871
Molecular FormulaC30H39ClN2O4
Molecular Weight527.11 g/mol
Exact Mass526.26
IUPAC Name(29S)-10-chloro-25-methyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.12.2.04,31.07,12]hentriaconta-1(30),2,4(31),7(12),8,10-hexaene-29-carboxylic acid
SMILESCN1CCCCCCCN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)[C@@H](C(=O)O)CCC1=O
InChIInChI=1S/C30H39ClN2O4/c1-32-16-6-3-2-4-7-17-33-18-8-5-9-22-19-25(31)12-10-24(22)21-37-28-14-11-23(20-27(28)33)26(30(35)36)13-15-29(32)34/h10-12,14,19-20,26H,2-9,13,15-18,21H2,1H3,(H,35,36)/t26-/m0/s1
InChIKeyKCKKINRPDZWFDP-SANMLTNESA-N
XLogP6.43
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.11
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (29S)-10-chloro-25-methyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.12.2.04,31.07,12]hentriaconta-1(30),2,4(31),7(12),8,10-hexaene-29-carboxylic acid with MolForge

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Related Compounds

(19R,22R,23S,24E)-10-chloro-23-hydroxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylic acid
CID 139476852
methyl (19R,22R,23S,24E,31R)-10-chloro-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate
CID 153341115
(22E,27S,28R)-10-chloro-25,27-dimethyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.11.2.04,30.07,12]triaconta-1(29),2,4(30),7(12),8,10,22-heptaene-28-carboxylic acid
CID 139477377
(21E,27S)-10-chloro-27-hydroxy-24-methyl-25-oxo-5-oxa-17,24-diazatetracyclo[15.10.2.04,29.07,12]nonacosa-1(28),2,4(29),7(12),8,10,21-heptaene-27-carboxylic acid
CID 139477525
(3R,6R,7S,16S)-26-chloro-16-hydroxy-7-methoxy-13-methyl-N-methylsulfonyl-14-oxo-21-oxa-1,13-diazapentacyclo[15.15.2.03,6.020,33.023,28]tetratriaconta-17(34),18,20(33),23(28),24,26-hexaene-16-carboxamide
CID 167297038
methyl (19R,22R,23S,24E,31S)-10-chloro-23,31-dihydroxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate
CID 139477373
methyl (19R,22R,23S,24E,31R)-23-(2-bromoethoxy)-10-chloro-31-hydroxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate
CID 139477859
(13S,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxylic acid
CID 156622457
(22R,23S,24E,31R)-10-chloro-31-hydroxy-23-methoxy-19,28-dimethyl-29-oxo-N-pyrrolidin-1-ylsulfonyl-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxamide
CID 153341202
(3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-12'-methyl-13'-methylidenespiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxylic acid
CID 159395816
(19R,22R,23S,24E,27S,31R)-10-chloro-31-hydroxy-23-methoxy-27,28-dimethyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylic acid
CID 139476725
7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid
CID 139476766

Frequently Asked Questions

What is the IUPAC name of (29S)-10-chloro-25-methyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.12.2.04,31.07,12]hentriaconta-1(30),2,4(31),7(12),8,10-hexaene-29-carboxylic acid?
The IUPAC name of (29S)-10-chloro-25-methyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.12.2.04,31.07,12]hentriaconta-1(30),2,4(31),7(12),8,10-hexaene-29-carboxylic acid (CID 139477871) is (29S)-10-chloro-25-methyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.12.2.04,31.07,12]hentriaconta-1(30),2,4(31),7(12),8,10-hexaene-29-carboxylic acid.
What is the SMILES notation for (29S)-10-chloro-25-methyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.12.2.04,31.07,12]hentriaconta-1(30),2,4(31),7(12),8,10-hexaene-29-carboxylic acid?
The canonical SMILES for (29S)-10-chloro-25-methyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.12.2.04,31.07,12]hentriaconta-1(30),2,4(31),7(12),8,10-hexaene-29-carboxylic acid is CN1CCCCCCCN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)[C@@H](C(=O)O)CCC1=O.
What is the InChIKey of (29S)-10-chloro-25-methyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.12.2.04,31.07,12]hentriaconta-1(30),2,4(31),7(12),8,10-hexaene-29-carboxylic acid?
The InChIKey is KCKKINRPDZWFDP-SANMLTNESA-N. The full InChI is InChI=1S/C30H39ClN2O4/c1-32-16-6-3-2-4-7-17-33-18-8-5-9-22-19-25(31)12-10-24(22)21-37-28-14-11-23(20-27(28)33)26(30(35)36)13-15-29(32)34/h10-12,14,19-20,26H,2-9,13,15-18,21H2,1H3,(H,35,36)/t26-/m0/s1.
What are the key properties of (29S)-10-chloro-25-methyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.12.2.04,31.07,12]hentriaconta-1(30),2,4(31),7(12),8,10-hexaene-29-carboxylic acid?
(29S)-10-chloro-25-methyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.12.2.04,31.07,12]hentriaconta-1(30),2,4(31),7(12),8,10-hexaene-29-carboxylic acid has a molecular weight of 527.11 g/mol, XLogP of 6.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (29S)-10-chloro-25-methyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.12.2.04,31.07,12]hentriaconta-1(30),2,4(31),7(12),8,10-hexaene-29-carboxylic acid is sourced from PubChem (CID 139477871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).