[(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-(4-tert-butylphenyl)carbamate

C28H36N2O7 — CID 10207819

IUPAC[(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-(4-tert-butylphenyl)carbamate
SMILESCC1C(=O)O[C@H]2C[C@]3(C)O[C@H]3[C@H](OC(=O)Nc3ccc(C(C)(C)C)cc3)[C@@H](N(C)C)C3=C[C@@H](OC3=O)[C@H]12
InChIInChI=1S/C28H36N2O7/c1-14-20-18-12-17(25(32)34-18)21(30(6)7)22(23-28(5,37-23)13-19(20)35-24(14)31)36-26(33)29-16-10-8-15(9-11-16)27(2,3)4/h8-12,14,18-23H,13H2,1-7H3,(H,29,33)/t14?,18-,19+,20+,21+,22-,23+,28+/m1/s1
InChIKeyMROVEARPZMDQDD-JOFOJXMGSA-N
MW512.60 g/mol
LogP3.42
Rot. Bonds3

About [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-(4-tert-butylphenyl)carbamate

[(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-(4-tert-butylphenyl)carbamate (PubChem CID 10207819) has the molecular formula C28H36N2O7 and a molecular weight of 512.60 g/mol. Its IUPAC name is [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-(4-tert-butylphenyl)carbamate.

Molecular Properties

Compound Name[(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-(4-tert-butylphenyl)carbamate
PubChem CID10207819
Molecular FormulaC28H36N2O7
Molecular Weight512.60 g/mol
Exact Mass512.25
IUPAC Name[(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-(4-tert-butylphenyl)carbamate
SMILESCC1C(=O)O[C@H]2C[C@]3(C)O[C@H]3[C@H](OC(=O)Nc3ccc(C(C)(C)C)cc3)[C@@H](N(C)C)C3=C[C@@H](OC3=O)[C@H]12
InChIInChI=1S/C28H36N2O7/c1-14-20-18-12-17(25(32)34-18)21(30(6)7)22(23-28(5,37-23)13-19(20)35-24(14)31)36-26(33)29-16-10-8-15(9-11-16)27(2,3)4/h8-12,14,18-23H,13H2,1-7H3,(H,29,33)/t14?,18-,19+,20+,21+,22-,23+,28+/m1/s1
InChIKeyMROVEARPZMDQDD-JOFOJXMGSA-N
XLogP3.42
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-(4-tert-butylphenyl)carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-(4-tert-butylphenyl)carbamate?
The IUPAC name of [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-(4-tert-butylphenyl)carbamate (CID 10207819) is [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-(4-tert-butylphenyl)carbamate.
What is the SMILES notation for [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-(4-tert-butylphenyl)carbamate?
The canonical SMILES for [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-(4-tert-butylphenyl)carbamate is CC1C(=O)O[C@H]2C[C@]3(C)O[C@H]3[C@H](OC(=O)Nc3ccc(C(C)(C)C)cc3)[C@@H](N(C)C)C3=C[C@@H](OC3=O)[C@H]12.
What is the InChIKey of [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-(4-tert-butylphenyl)carbamate?
The InChIKey is MROVEARPZMDQDD-JOFOJXMGSA-N. The full InChI is InChI=1S/C28H36N2O7/c1-14-20-18-12-17(25(32)34-18)21(30(6)7)22(23-28(5,37-23)13-19(20)35-24(14)31)36-26(33)29-16-10-8-15(9-11-16)27(2,3)4/h8-12,14,18-23H,13H2,1-7H3,(H,29,33)/t14?,18-,19+,20+,21+,22-,23+,28+/m1/s1.
What are the key properties of [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-(4-tert-butylphenyl)carbamate?
[(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-(4-tert-butylphenyl)carbamate has a molecular weight of 512.60 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-(4-tert-butylphenyl)carbamate is sourced from PubChem (CID 10207819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).