(10S,13S,20S,21R)-13-amino-10-[(2S)-butan-2-yl]-3,35-dichloro-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one

C36H28Cl2N6O4 — CID 163047893

IUPAC(10S,13S,20S,21R)-13-amino-10-[(2S)-butan-2-yl]-3,35-dichloro-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@@H](N)Cc2ccc3c(c2)[C@]24c5cccc(c5N[C@@H]2O3)-c2cccc3[nH]c(Cl)c(c23)-c2oc(nc2Cl)-c2nc1oc24
InChIInChI=1S/C36H28Cl2N6O4/c1-3-14(2)25-33-42-27-29(48-33)36-18-8-4-7-17(16-6-5-9-21-23(16)24(30(37)40-21)28-31(38)44-34(27)47-28)26(18)43-35(36)46-22-11-10-15(12-19(22)36)13-20(39)32(45)41-25/h4-12,14,20,25,35,40,43H,3,13,39H2,1-2H3,(H,41,45)/t14-,20+,25+,35-,36+/m1/s1
InChIKeyPUQIUJFMNNHHJJ-YUKZEHMMSA-N
MW679.56 g/mol
LogP7.33
Rot. Bonds2

About (10S,13S,20S,21R)-13-amino-10-[(2S)-butan-2-yl]-3,35-dichloro-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one

(10S,13S,20S,21R)-13-amino-10-[(2S)-butan-2-yl]-3,35-dichloro-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one (PubChem CID 163047893) has the molecular formula C36H28Cl2N6O4 and a molecular weight of 679.56 g/mol. Its IUPAC name is (10S,13S,20S,21R)-13-amino-10-[(2S)-butan-2-yl]-3,35-dichloro-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one.

Molecular Properties

Compound Name(10S,13S,20S,21R)-13-amino-10-[(2S)-butan-2-yl]-3,35-dichloro-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one
PubChem CID163047893
Molecular FormulaC36H28Cl2N6O4
Molecular Weight679.56 g/mol
Exact Mass678.15
IUPAC Name(10S,13S,20S,21R)-13-amino-10-[(2S)-butan-2-yl]-3,35-dichloro-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@@H](N)Cc2ccc3c(c2)[C@]24c5cccc(c5N[C@@H]2O3)-c2cccc3[nH]c(Cl)c(c23)-c2oc(nc2Cl)-c2nc1oc24
InChIInChI=1S/C36H28Cl2N6O4/c1-3-14(2)25-33-42-27-29(48-33)36-18-8-4-7-17(16-6-5-9-21-23(16)24(30(37)40-21)28-31(38)44-34(27)47-28)26(18)43-35(36)46-22-11-10-15(12-19(22)36)13-20(39)32(45)41-25/h4-12,14,20,25,35,40,43H,3,13,39H2,1-2H3,(H,41,45)/t14-,20+,25+,35-,36+/m1/s1
InChIKeyPUQIUJFMNNHHJJ-YUKZEHMMSA-N
XLogP7.33
TPSA144.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.56
LogP ≤ 57.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (10S,13S,20S,21R)-13-amino-10-[(2S)-butan-2-yl]-3,35-dichloro-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,13S,20S,21R)-13-amino-10-[(2S)-butan-2-yl]-3,35-dichloro-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one?
The IUPAC name of (10S,13S,20S,21R)-13-amino-10-[(2S)-butan-2-yl]-3,35-dichloro-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one (CID 163047893) is (10S,13S,20S,21R)-13-amino-10-[(2S)-butan-2-yl]-3,35-dichloro-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one.
What is the SMILES notation for (10S,13S,20S,21R)-13-amino-10-[(2S)-butan-2-yl]-3,35-dichloro-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one?
The canonical SMILES for (10S,13S,20S,21R)-13-amino-10-[(2S)-butan-2-yl]-3,35-dichloro-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one is CC[C@@H](C)[C@@H]1NC(=O)[C@@H](N)Cc2ccc3c(c2)[C@]24c5cccc(c5N[C@@H]2O3)-c2cccc3[nH]c(Cl)c(c23)-c2oc(nc2Cl)-c2nc1oc24.
What is the InChIKey of (10S,13S,20S,21R)-13-amino-10-[(2S)-butan-2-yl]-3,35-dichloro-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one?
The InChIKey is PUQIUJFMNNHHJJ-YUKZEHMMSA-N. The full InChI is InChI=1S/C36H28Cl2N6O4/c1-3-14(2)25-33-42-27-29(48-33)36-18-8-4-7-17(16-6-5-9-21-23(16)24(30(37)40-21)28-31(38)44-34(27)47-28)26(18)43-35(36)46-22-11-10-15(12-19(22)36)13-20(39)32(45)41-25/h4-12,14,20,25,35,40,43H,3,13,39H2,1-2H3,(H,41,45)/t14-,20+,25+,35-,36+/m1/s1.
What are the key properties of (10S,13S,20S,21R)-13-amino-10-[(2S)-butan-2-yl]-3,35-dichloro-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one?
(10S,13S,20S,21R)-13-amino-10-[(2S)-butan-2-yl]-3,35-dichloro-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one has a molecular weight of 679.56 g/mol, XLogP of 7.33, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,20S,21R)-13-amino-10-[(2S)-butan-2-yl]-3,35-dichloro-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one is sourced from PubChem (CID 163047893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).