dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate

About dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate

dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate (PubChem CID 4542994) has the molecular formula C63H80N4O13 and a molecular weight of 1101.35 g/mol. Its IUPAC name is dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate.

Molecular Properties

Compound Name	dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate
PubChem CID	4542994
Molecular Formula	C63H80N4O13
Molecular Weight	1101.35 g/mol
Exact Mass	1100.57
IUPAC Name	dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate
SMILES	C=CCOC12Oc3ccc(OC(=O)NCc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)OCCCCCCCCCCCC)C32
InChI	InChI=1S/C63H80N4O13/c1-3-5-6-7-8-9-10-11-12-20-36-74-62(71)66(42-47-27-31-56-57(37-47)76-44-75-56)58-40-54(65-78-43-46-25-28-49(29-26-46)67(72)73)52-38-48(23-16-18-33-68)51(24-17-19-34-69)59-53-39-50(79-61(70)64-41-45-21-14-13-15-22-45)30-32-55(53)80-63(58,60(52)59)77-35-4-2/h4,13-15,21-22,25-32,37-39,48,51,58-60,68-69H,2-3,5-12,16-20,23-24,33-36,40-44H2,1H3,(H,64,70)
InChIKey	GOVKOBHQDUXNEW-UHFFFAOYSA-N
XLogP	13.01
TPSA	209.98 Å²
H-Bond Donors	3
H-Bond Acceptors	14
Rotatable Bonds	32
Heavy Atoms	80
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.35
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate?

The IUPAC name of dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate (CID 4542994) is dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate.

What is the SMILES notation for dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate?

The canonical SMILES for dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate is C=CCOC12Oc3ccc(OC(=O)NCc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)OCCCCCCCCCCCC)C32.

What is the InChIKey of dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate?

The InChIKey is GOVKOBHQDUXNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H80N4O13/c1-3-5-6-7-8-9-10-11-12-20-36-74-62(71)66(42-47-27-31-56-57(37-47)76-44-75-56)58-40-54(65-78-43-46-25-28-49(29-26-46)67(72)73)52-38-48(23-16-18-33-68)51(24-17-19-34-69)59-53-39-50(79-61(70)64-41-45-21-14-13-15-22-45)30-32-55(53)80-63(58,60(52)59)77-35-4-2/h4,13-15,21-22,25-32,37-39,48,51,58-60,68-69H,2-3,5-12,16-20,23-24,33-36,40-44H2,1H3,(H,64,70).

What are the key properties of dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate?

dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate has a molecular weight of 1101.35 g/mol, XLogP of 13.01, 32 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate is sourced from PubChem (CID 4542994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).