[(4E,8S,9R,10E,12S,14S,16S)-19-[2-(dimethylamino)ethylamino]-4,8,10,12,14,16-hexamethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13Z,14S,16S)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane

C65H101N9O12 — CID 172921870

IUPAC[(4E,8S,9R,10E,12S,14S,16S)-19-[2-(dimethylamino)ethylamino]-4,8,10,12,14,16-hexamethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13Z,14S,16S)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane
SMILESC.C/C1=C\CC[C@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)/C(=N\O)[C@@H](C)C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC1=O)C2=O.C/C1=C\CC[C@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)C(=O)[C@@H](C)C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC1=O)C2=O
InChIInChI=1S/C32H49N5O6.C32H48N4O6.CH4/c1-18-14-21(4)27(36-42)22(5)16-23(6)30(43-32(33)41)19(2)10-9-11-20(3)31(40)35-25-17-26(38)28(24(15-18)29(25)39)34-12-13-37(7)8;1-18-14-21(4)28(38)22(5)16-23(6)30(42-32(33)41)19(2)10-9-11-20(3)31(40)35-25-17-26(37)27(24(15-18)29(25)39)34-12-13-36(7)8;/h11,16-19,21-22,30,34,42H,9-10,12-15H2,1-8H3,(H2,33,41)(H,35,40);11,16-19,21-22,30,34H,9-10,12-15H2,1-8H3,(H2,33,41)(H,35,40);1H4/b20-11+,23-16+,36-27-;20-11+,23-16+;/t2*18-,19-,21-,22-,30+;/m00./s1
InChIKeySJRZQTOCMPPIGO-FMEJKIBISA-N
MW1200.57 g/mol
LogP8.07
Rot. Bonds10

About [(4E,8S,9R,10E,12S,14S,16S)-19-[2-(dimethylamino)ethylamino]-4,8,10,12,14,16-hexamethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13Z,14S,16S)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane

[(4E,8S,9R,10E,12S,14S,16S)-19-[2-(dimethylamino)ethylamino]-4,8,10,12,14,16-hexamethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13Z,14S,16S)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane (PubChem CID 172921870) has the molecular formula C65H101N9O12 and a molecular weight of 1200.57 g/mol. Its IUPAC name is [(4E,8S,9R,10E,12S,14S,16S)-19-[2-(dimethylamino)ethylamino]-4,8,10,12,14,16-hexamethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13Z,14S,16S)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane.

Molecular Properties

Compound Name[(4E,8S,9R,10E,12S,14S,16S)-19-[2-(dimethylamino)ethylamino]-4,8,10,12,14,16-hexamethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13Z,14S,16S)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane
PubChem CID172921870
Molecular FormulaC65H101N9O12
Molecular Weight1200.57 g/mol
Exact Mass1199.76
IUPAC Name[(4E,8S,9R,10E,12S,14S,16S)-19-[2-(dimethylamino)ethylamino]-4,8,10,12,14,16-hexamethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13Z,14S,16S)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane
SMILESC.C/C1=C\CC[C@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)/C(=N\O)[C@@H](C)C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC1=O)C2=O.C/C1=C\CC[C@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)C(=O)[C@@H](C)C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC1=O)C2=O
InChIInChI=1S/C32H49N5O6.C32H48N4O6.CH4/c1-18-14-21(4)27(36-42)22(5)16-23(6)30(43-32(33)41)19(2)10-9-11-20(3)31(40)35-25-17-26(38)28(24(15-18)29(25)39)34-12-13-37(7)8;1-18-14-21(4)28(38)22(5)16-23(6)30(42-32(33)41)19(2)10-9-11-20(3)31(40)35-25-17-26(37)27(24(15-18)29(25)39)34-12-13-36(7)8;/h11,16-19,21-22,30,34,42H,9-10,12-15H2,1-8H3,(H2,33,41)(H,35,40);11,16-19,21-22,30,34H,9-10,12-15H2,1-8H3,(H2,33,41)(H,35,40);1H4/b20-11+,23-16+,36-27-;20-11+,23-16+;/t2*18-,19-,21-,22-,30+;/m00./s1
InChIKeySJRZQTOCMPPIGO-FMEJKIBISA-N
XLogP8.07
TPSA311.32 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001200.57
LogP ≤ 58.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Analyze [(4E,8S,9R,10E,12S,14S,16S)-19-[2-(dimethylamino)ethylamino]-4,8,10,12,14,16-hexamethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13Z,14S,16S)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4E,8S,9S,10E,12S,14S,16R)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9S,10E,12S,13E,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane
CID 172939424
[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylamino]-13,14-dihydroxy-8-methoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
CID 118753148
[(4E,8S,10E,12S,14S,16R)-9-carbamoyloxy-19-(ethylamino)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-13-yl] carbamate
CID 177453629
[9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-13-yl] carbamate
CID 69187429
[(4Z,6Z,8S,9S,10Z,12R,13S,14R,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
CID 140658829
[(4E,6E,8R,9S,10Z,12S,13S,14R,16S)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
CID 135569755
[(4Z,6E,8R,9S,10E,12R,13S,14R,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
CID 22610505
[19-[2-(dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate chloride
CID 129010327
[(4E,10E,14S)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate
CID 143651288
[(4E,6Z,9S,10E,14R,16R)-8,14-dimethoxy-4,10,16-trimethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
CID 126499516
ethyl N-[(4E,6Z,8S,9S,10E,12S,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]carbamate
CID 10153327
[(4E,6Z,8R,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 3-(dimethylamino)propanoate;hydrochloride
CID 135626160

Frequently Asked Questions

What is the IUPAC name of [(4E,8S,9R,10E,12S,14S,16S)-19-[2-(dimethylamino)ethylamino]-4,8,10,12,14,16-hexamethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13Z,14S,16S)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane?
The IUPAC name of [(4E,8S,9R,10E,12S,14S,16S)-19-[2-(dimethylamino)ethylamino]-4,8,10,12,14,16-hexamethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13Z,14S,16S)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane (CID 172921870) is [(4E,8S,9R,10E,12S,14S,16S)-19-[2-(dimethylamino)ethylamino]-4,8,10,12,14,16-hexamethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13Z,14S,16S)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane.
What is the SMILES notation for [(4E,8S,9R,10E,12S,14S,16S)-19-[2-(dimethylamino)ethylamino]-4,8,10,12,14,16-hexamethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13Z,14S,16S)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane?
The canonical SMILES for [(4E,8S,9R,10E,12S,14S,16S)-19-[2-(dimethylamino)ethylamino]-4,8,10,12,14,16-hexamethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13Z,14S,16S)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane is C.C/C1=C\CC[C@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)/C(=N\O)[C@@H](C)C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC1=O)C2=O.C/C1=C\CC[C@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)C(=O)[C@@H](C)C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC1=O)C2=O.
What is the InChIKey of [(4E,8S,9R,10E,12S,14S,16S)-19-[2-(dimethylamino)ethylamino]-4,8,10,12,14,16-hexamethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13Z,14S,16S)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane?
The InChIKey is SJRZQTOCMPPIGO-FMEJKIBISA-N. The full InChI is InChI=1S/C32H49N5O6.C32H48N4O6.CH4/c1-18-14-21(4)27(36-42)22(5)16-23(6)30(43-32(33)41)19(2)10-9-11-20(3)31(40)35-25-17-26(38)28(24(15-18)29(25)39)34-12-13-37(7)8;1-18-14-21(4)28(38)22(5)16-23(6)30(42-32(33)41)19(2)10-9-11-20(3)31(40)35-25-17-26(37)27(24(15-18)29(25)39)34-12-13-36(7)8;/h11,16-19,21-22,30,34,42H,9-10,12-15H2,1-8H3,(H2,33,41)(H,35,40);11,16-19,21-22,30,34H,9-10,12-15H2,1-8H3,(H2,33,41)(H,35,40);1H4/b20-11+,23-16+,36-27-;20-11+,23-16+;/t2*18-,19-,21-,22-,30+;/m00./s1.
What are the key properties of [(4E,8S,9R,10E,12S,14S,16S)-19-[2-(dimethylamino)ethylamino]-4,8,10,12,14,16-hexamethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13Z,14S,16S)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane?
[(4E,8S,9R,10E,12S,14S,16S)-19-[2-(dimethylamino)ethylamino]-4,8,10,12,14,16-hexamethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13Z,14S,16S)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane has a molecular weight of 1200.57 g/mol, XLogP of 8.07, 10 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,8S,9R,10E,12S,14S,16S)-19-[2-(dimethylamino)ethylamino]-4,8,10,12,14,16-hexamethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13Z,14S,16S)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane is sourced from PubChem (CID 172921870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).