(10S,13S,20S,21R)-13-amino-10-[(2S)-butan-2-yl]-3,26,35-trichloro-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

C36H27Cl3N6O4 — CID 162933269

IUPAC(10S,13S,20S,21R)-13-amino-10-[(2S)-butan-2-yl]-3,26,35-trichloro-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@@]24c5cc(Cl)cc(c5N[C@@H]2O3)-c2cccc3[nH]c(Cl)c(c23)-c2oc(nc2Cl)-c2nc1oc24
InChIInChI=1S/C36H27Cl3N6O4/c1-3-13(2)25-33-43-27-29(49-33)36-18-9-14(10-20(40)32(46)42-25)7-8-22(18)47-35(36)44-26-17(11-15(37)12-19(26)36)16-5-4-6-21-23(16)24(30(38)41-21)28-31(39)45-34(27)48-28/h4-9,11-13,20,25,35,41,44H,3,10,40H2,1-2H3,(H,42,46)/t13-,20-,25-,35-,36+/m1/s1
InChIKeyOCCVQKXIAJJTBD-UZFUWKNXSA-N
MW714.01 g/mol
LogP7.98
Rot. Bonds2

About (10S,13S,20S,21R)-13-amino-10-[(2S)-butan-2-yl]-3,26,35-trichloro-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]-3,26,35-trichloro-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 162933269) has the molecular formula C36H27Cl3N6O4 and a molecular weight of 714.01 g/mol. Its IUPAC name is (10S,13S,20S,21R)-13-amino-10-[(2S)-butan-2-yl]-3,26,35-trichloro-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]-3,26,35-trichloro-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 CID162933269
Molecular FormulaC36H27Cl3N6O4
Molecular Weight714.01 g/mol
Exact Mass712.12
IUPAC Name(10S,13S,20S,21R)-13-amino-10-[(2S)-butan-2-yl]-3,26,35-trichloro-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@@]24c5cc(Cl)cc(c5N[C@@H]2O3)-c2cccc3[nH]c(Cl)c(c23)-c2oc(nc2Cl)-c2nc1oc24
InChIInChI=1S/C36H27Cl3N6O4/c1-3-13(2)25-33-43-27-29(49-33)36-18-9-14(10-20(40)32(46)42-25)7-8-22(18)47-35(36)44-26-17(11-15(37)12-19(26)36)16-5-4-6-21-23(16)24(30(38)41-21)28-31(39)45-34(27)48-28/h4-9,11-13,20,25,35,41,44H,3,10,40H2,1-2H3,(H,42,46)/t13-,20-,25-,35-,36+/m1/s1
InChIKeyOCCVQKXIAJJTBD-UZFUWKNXSA-N
XLogP7.98
TPSA144.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.01
LogP ≤ 57.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (10S,13S,20S,21R)-13-amino-10-[(2S)-butan-2-yl]-3,26,35-trichloro-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]-3,26,35-trichloro-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]-3,26,35-trichloro-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 162933269) is (10S,13S,20S,21R)-13-amino-10-[(2S)-butan-2-yl]-3,26,35-trichloro-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]-3,26,35-trichloro-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]-3,26,35-trichloro-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@@]24c5cc(Cl)cc(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]-3,26,35-trichloro-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 OCCVQKXIAJJTBD-UZFUWKNXSA-N. The full InChI is InChI=1S/C36H27Cl3N6O4/c1-3-13(2)25-33-43-27-29(49-33)36-18-9-14(10-20(40)32(46)42-25)7-8-22(18)47-35(36)44-26-17(11-15(37)12-19(26)36)16-5-4-6-21-23(16)24(30(38)41-21)28-31(39)45-34(27)48-28/h4-9,11-13,20,25,35,41,44H,3,10,40H2,1-2H3,(H,42,46)/t13-,20-,25-,35-,36+/m1/s1.
What are the key properties of (10S,13S,20S,21R)-13-amino-10-[(2S)-butan-2-yl]-3,26,35-trichloro-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]-3,26,35-trichloro-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 714.01 g/mol, XLogP of 7.98, 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]-3,26,35-trichloro-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 162933269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).