[(4E,6Z,8S,9R,10E,14R,17R)-17-hydroxy-14-methoxy-4,8,10-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

C26H34N2O7 — CID 143551028

IUPAC[(4E,6Z,8S,9R,10E,14R,17R)-17-hydroxy-14-methoxy-4,8,10-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
SMILESCO[C@@H]1CC/C=C(\C)[C@H](OC(N)=O)[C@@H](C)/C=C\C=C(/C)C(=O)NC2=CC(=O)C=C(C2=O)[C@H](O)CC1
InChIInChI=1S/C26H34N2O7/c1-15-7-5-9-17(3)25(32)28-21-14-18(29)13-20(23(21)31)22(30)12-11-19(34-4)10-6-8-16(2)24(15)35-26(27)33/h5,7-9,13-15,19,22,24,30H,6,10-12H2,1-4H3,(H2,27,33)(H,28,32)/b7-5-,16-8+,17-9+/t15-,19+,22+,24+/m0/s1
InChIKeyMVXLFLMRTXFQKV-SXHXDXKZSA-N
MW486.57 g/mol
LogP2.56
Rot. Bonds2

About [(4E,6Z,8S,9R,10E,14R,17R)-17-hydroxy-14-methoxy-4,8,10-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

[(4E,6Z,8S,9R,10E,14R,17R)-17-hydroxy-14-methoxy-4,8,10-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 143551028) has the molecular formula C26H34N2O7 and a molecular weight of 486.57 g/mol. Its IUPAC name is [(4E,6Z,8S,9R,10E,14R,17R)-17-hydroxy-14-methoxy-4,8,10-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

Compound Name[(4E,6Z,8S,9R,10E,14R,17R)-17-hydroxy-14-methoxy-4,8,10-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
PubChem CID143551028
Molecular FormulaC26H34N2O7
Molecular Weight486.57 g/mol
Exact Mass486.24
IUPAC Name[(4E,6Z,8S,9R,10E,14R,17R)-17-hydroxy-14-methoxy-4,8,10-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
SMILESCO[C@@H]1CC/C=C(\C)[C@H](OC(N)=O)[C@@H](C)/C=C\C=C(/C)C(=O)NC2=CC(=O)C=C(C2=O)[C@H](O)CC1
InChIInChI=1S/C26H34N2O7/c1-15-7-5-9-17(3)25(32)28-21-14-18(29)13-20(23(21)31)22(30)12-11-19(34-4)10-6-8-16(2)24(15)35-26(27)33/h5,7-9,13-15,19,22,24,30H,6,10-12H2,1-4H3,(H2,27,33)(H,28,32)/b7-5-,16-8+,17-9+/t15-,19+,22+,24+/m0/s1
InChIKeyMVXLFLMRTXFQKV-SXHXDXKZSA-N
XLogP2.56
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4E,6Z,8S,9R,10E,14R,17R)-17-hydroxy-14-methoxy-4,8,10-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate with MolForge

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Related Compounds

[(4E,6Z,8S,10E,14S)-19-amino-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
CID 143693741
[(4E,6Z,8S,9S,10E,12S,13R,14S,16S,17R)-14-hydroxy-8,17-dimethoxy-4,10,12,13,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;rutherfordium
CID 59990962
[(4E,6Z,8S,10E,12S,13R,14S,16S,17R)-13-hydroxy-8,14,17-trimethoxy-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 163325307
[(4Z,6Z,10Z)-8,13,14,17-tetramethoxy-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 5353668
[(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
[(4Z,6E,10E)-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 50989292
[(4Z,6Z,10Z)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
CID 20768767
[(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,10E)-9-carbamoyloxy-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-19-yl] trifluoromethanesulfonate
CID 59854483
[(4Z,6Z,10Z)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-4,8,10,12,14-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
CID 20768763
[(4E,10E)-20-fluoro-19,22-dihydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
CID 143730450
[(8R,9S,12R,13R,14S,16S)-13-hydroxy-8,14,19-trimethoxy-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 129449979

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9R,10E,14R,17R)-17-hydroxy-14-methoxy-4,8,10-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?
The IUPAC name of [(4E,6Z,8S,9R,10E,14R,17R)-17-hydroxy-14-methoxy-4,8,10-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 143551028) is [(4E,6Z,8S,9R,10E,14R,17R)-17-hydroxy-14-methoxy-4,8,10-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.
What is the SMILES notation for [(4E,6Z,8S,9R,10E,14R,17R)-17-hydroxy-14-methoxy-4,8,10-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?
The canonical SMILES for [(4E,6Z,8S,9R,10E,14R,17R)-17-hydroxy-14-methoxy-4,8,10-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is CO[C@@H]1CC/C=C(\C)[C@H](OC(N)=O)[C@@H](C)/C=C\C=C(/C)C(=O)NC2=CC(=O)C=C(C2=O)[C@H](O)CC1.
What is the InChIKey of [(4E,6Z,8S,9R,10E,14R,17R)-17-hydroxy-14-methoxy-4,8,10-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?
The InChIKey is MVXLFLMRTXFQKV-SXHXDXKZSA-N. The full InChI is InChI=1S/C26H34N2O7/c1-15-7-5-9-17(3)25(32)28-21-14-18(29)13-20(23(21)31)22(30)12-11-19(34-4)10-6-8-16(2)24(15)35-26(27)33/h5,7-9,13-15,19,22,24,30H,6,10-12H2,1-4H3,(H2,27,33)(H,28,32)/b7-5-,16-8+,17-9+/t15-,19+,22+,24+/m0/s1.
What are the key properties of [(4E,6Z,8S,9R,10E,14R,17R)-17-hydroxy-14-methoxy-4,8,10-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?
[(4E,6Z,8S,9R,10E,14R,17R)-17-hydroxy-14-methoxy-4,8,10-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 486.57 g/mol, XLogP of 2.56, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,6Z,8S,9R,10E,14R,17R)-17-hydroxy-14-methoxy-4,8,10-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 143551028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).