[(4E,8S,9S,10E,12S,13R,14R,16R)-13-hydroxy-8,14-dimethoxy-20-(methoxymethoxy)-10,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate

C29H44N2O8 — CID 11272795

IUPAC[(4E,8S,9S,10E,12S,13R,14R,16R)-13-hydroxy-8,14-dimethoxy-20-(methoxymethoxy)-10,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
SMILESCOCOc1cc2cc(c1)NC(=O)/C=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@H](OC)C[C@H](C)C2
InChIInChI=1S/C29H44N2O8/c1-18-11-21-14-22(16-23(15-21)38-17-35-4)31-26(32)10-8-7-9-24(36-5)28(39-29(30)34)20(3)13-19(2)27(33)25(12-18)37-6/h8,10,13-16,18-19,24-25,27-28,33H,7,9,11-12,17H2,1-6H3,(H2,30,34)(H,31,32)/b10-8+,20-13+/t18-,19+,24+,25-,27-,28+/m1/s1
InChIKeyDTNUKSKTDXJDDA-ITGALWFWSA-N
MW548.68 g/mol
LogP3.96
Rot. Bonds6

About [(4E,8S,9S,10E,12S,13R,14R,16R)-13-hydroxy-8,14-dimethoxy-20-(methoxymethoxy)-10,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate

[(4E,8S,9S,10E,12S,13R,14R,16R)-13-hydroxy-8,14-dimethoxy-20-(methoxymethoxy)-10,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate (PubChem CID 11272795) has the molecular formula C29H44N2O8 and a molecular weight of 548.68 g/mol. Its IUPAC name is [(4E,8S,9S,10E,12S,13R,14R,16R)-13-hydroxy-8,14-dimethoxy-20-(methoxymethoxy)-10,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate.

Molecular Properties

Compound Name[(4E,8S,9S,10E,12S,13R,14R,16R)-13-hydroxy-8,14-dimethoxy-20-(methoxymethoxy)-10,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
PubChem CID11272795
Molecular FormulaC29H44N2O8
Molecular Weight548.68 g/mol
Exact Mass548.31
IUPAC Name[(4E,8S,9S,10E,12S,13R,14R,16R)-13-hydroxy-8,14-dimethoxy-20-(methoxymethoxy)-10,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
SMILESCOCOc1cc2cc(c1)NC(=O)/C=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@H](OC)C[C@H](C)C2
InChIInChI=1S/C29H44N2O8/c1-18-11-21-14-22(16-23(15-21)38-17-35-4)31-26(32)10-8-7-9-24(36-5)28(39-29(30)34)20(3)13-19(2)27(33)25(12-18)37-6/h8,10,13-16,18-19,24-25,27-28,33H,7,9,11-12,17H2,1-6H3,(H2,30,34)(H,31,32)/b10-8+,20-13+/t18-,19+,24+,25-,27-,28+/m1/s1
InChIKeyDTNUKSKTDXJDDA-ITGALWFWSA-N
XLogP3.96
TPSA138.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4E,8S,9S,10E,12S,13R,14R,16R)-13-hydroxy-8,14-dimethoxy-20-(methoxymethoxy)-10,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate with MolForge

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Related Compounds

[(4E,8S,9S,10E,12S,13R,14R,16R)-13,20-dihydroxy-8,14-dimethoxy-10,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
CID 11225884
[(4Z,9R,10E,12S,13R,14S,16R)-13,20-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
CID 172652570
[(4E,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
CID 24795078
[(8S,9S,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
CID 90929502
[(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate
CID 56590482
[(4E,8S,9S,10E,12S,13R,14S,16R)-13,19-dihydroxy-20-(hydroxymethyl)-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
CID 57326964
[(9S,12S,13R,14S,16R)-13,20-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
CID 91006511
[(8S,9S,12S,13R,14S,16R)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
CID 91617211
[(4E,10Z)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
CID 25008955
[(4E,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-oxabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
CID 25007898
[(4E,8S,9S,10E,12S,13R,14S,16R)-13,22-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
CID 24985334
(4E,8S,9S,10E,12S,13R,14S,16R)-9-hydroxy-8,14-dimethoxy-13-(methoxymethoxy)-4,10,12,16-tetramethyl-20-phenylmethoxy-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one
CID 46217111

Frequently Asked Questions

What is the IUPAC name of [(4E,8S,9S,10E,12S,13R,14R,16R)-13-hydroxy-8,14-dimethoxy-20-(methoxymethoxy)-10,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?
The IUPAC name of [(4E,8S,9S,10E,12S,13R,14R,16R)-13-hydroxy-8,14-dimethoxy-20-(methoxymethoxy)-10,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate (CID 11272795) is [(4E,8S,9S,10E,12S,13R,14R,16R)-13-hydroxy-8,14-dimethoxy-20-(methoxymethoxy)-10,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate.
What is the SMILES notation for [(4E,8S,9S,10E,12S,13R,14R,16R)-13-hydroxy-8,14-dimethoxy-20-(methoxymethoxy)-10,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?
The canonical SMILES for [(4E,8S,9S,10E,12S,13R,14R,16R)-13-hydroxy-8,14-dimethoxy-20-(methoxymethoxy)-10,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate is COCOc1cc2cc(c1)NC(=O)/C=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@H](OC)C[C@H](C)C2.
What is the InChIKey of [(4E,8S,9S,10E,12S,13R,14R,16R)-13-hydroxy-8,14-dimethoxy-20-(methoxymethoxy)-10,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?
The InChIKey is DTNUKSKTDXJDDA-ITGALWFWSA-N. The full InChI is InChI=1S/C29H44N2O8/c1-18-11-21-14-22(16-23(15-21)38-17-35-4)31-26(32)10-8-7-9-24(36-5)28(39-29(30)34)20(3)13-19(2)27(33)25(12-18)37-6/h8,10,13-16,18-19,24-25,27-28,33H,7,9,11-12,17H2,1-6H3,(H2,30,34)(H,31,32)/b10-8+,20-13+/t18-,19+,24+,25-,27-,28+/m1/s1.
What are the key properties of [(4E,8S,9S,10E,12S,13R,14R,16R)-13-hydroxy-8,14-dimethoxy-20-(methoxymethoxy)-10,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?
[(4E,8S,9S,10E,12S,13R,14R,16R)-13-hydroxy-8,14-dimethoxy-20-(methoxymethoxy)-10,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate has a molecular weight of 548.68 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,8S,9S,10E,12S,13R,14R,16R)-13-hydroxy-8,14-dimethoxy-20-(methoxymethoxy)-10,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate is sourced from PubChem (CID 11272795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).