benzyl N-[(1R,9S,15S)-4-hydroxy-1-methyl-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;bis(trichloromethyl) carbonate;[(1R,9S,15S)-1-methyl-15-(phenylmethoxycarbonylamino)-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] carbonochloridate

C52H57Cl7N2O10 — CID 157213869

IUPACbenzyl N-[(1R,9S,15S)-4-hydroxy-1-methyl-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;bis(trichloromethyl) carbonate;[(1R,9S,15S)-1-methyl-15-(phenylmethoxycarbonylamino)-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] carbonochloridate
SMILESC[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2NC(=O)OCc1ccccc1.C[C@@]12CCCCC[C@@H](Cc3ccc(OC(=O)Cl)cc31)[C@@H]2NC(=O)OCc1ccccc1.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C25H28ClNO4.C24H29NO3.C3Cl6O3/c1-25-13-7-3-6-10-19(14-18-11-12-20(15-21(18)25)31-23(26)28)22(25)27-24(29)30-16-17-8-4-2-5-9-17;1-24-13-7-3-6-10-19(14-18-11-12-20(26)15-21(18)24)22(24)25-23(27)28-16-17-8-4-2-5-9-17;4-2(5,6)11-1(10)12-3(7,8)9/h2,4-5,8-9,11-12,15,19,22H,3,6-7,10,13-14,16H2,1H3,(H,27,29);2,4-5,8-9,11-12,15,19,22,26H,3,6-7,10,13-14,16H2,1H3,(H,25,27);/t19-,22-,25+;19-,22-,24+;/m00./s1
InChIKeyASESAKMTPUIQFV-BIEQDTKPSA-N
MW1118.20 g/mol
LogP14.99
Rot. Bonds7

About benzyl N-[(1R,9S,15S)-4-hydroxy-1-methyl-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;bis(trichloromethyl) carbonate;[(1R,9S,15S)-1-methyl-15-(phenylmethoxycarbonylamino)-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] carbonochloridate

benzyl N-[(1R,9S,15S)-4-hydroxy-1-methyl-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;bis(trichloromethyl) carbonate;[(1R,9S,15S)-1-methyl-15-(phenylmethoxycarbonylamino)-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] carbonochloridate (PubChem CID 157213869) has the molecular formula C52H57Cl7N2O10 and a molecular weight of 1118.20 g/mol. Its IUPAC name is benzyl N-[(1R,9S,15S)-4-hydroxy-1-methyl-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;bis(trichloromethyl) carbonate;[(1R,9S,15S)-1-methyl-15-(phenylmethoxycarbonylamino)-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] carbonochloridate.

Molecular Properties

Compound Namebenzyl N-[(1R,9S,15S)-4-hydroxy-1-methyl-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;bis(trichloromethyl) carbonate;[(1R,9S,15S)-1-methyl-15-(phenylmethoxycarbonylamino)-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] carbonochloridate
PubChem CID157213869
Molecular FormulaC52H57Cl7N2O10
Molecular Weight1118.20 g/mol
Exact Mass1114.18
IUPAC Namebenzyl N-[(1R,9S,15S)-4-hydroxy-1-methyl-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;bis(trichloromethyl) carbonate;[(1R,9S,15S)-1-methyl-15-(phenylmethoxycarbonylamino)-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] carbonochloridate
SMILESC[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2NC(=O)OCc1ccccc1.C[C@@]12CCCCC[C@@H](Cc3ccc(OC(=O)Cl)cc31)[C@@H]2NC(=O)OCc1ccccc1.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C25H28ClNO4.C24H29NO3.C3Cl6O3/c1-25-13-7-3-6-10-19(14-18-11-12-20(15-21(18)25)31-23(26)28)22(25)27-24(29)30-16-17-8-4-2-5-9-17;1-24-13-7-3-6-10-19(14-18-11-12-20(26)15-21(18)24)22(24)25-23(27)28-16-17-8-4-2-5-9-17;4-2(5,6)11-1(10)12-3(7,8)9/h2,4-5,8-9,11-12,15,19,22H,3,6-7,10,13-14,16H2,1H3,(H,27,29);2,4-5,8-9,11-12,15,19,22,26H,3,6-7,10,13-14,16H2,1H3,(H,25,27);/t19-,22-,25+;19-,22-,24+;/m00./s1
InChIKeyASESAKMTPUIQFV-BIEQDTKPSA-N
XLogP14.99
TPSA158.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001118.20
LogP ≤ 514.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze benzyl N-[(1R,9S,15S)-4-hydroxy-1-methyl-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;bis(trichloromethyl) carbonate;[(1R,9S,15S)-1-methyl-15-(phenylmethoxycarbonylamino)-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] carbonochloridate 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 benzyl N-[(1R,9S,15S)-4-hydroxy-1-methyl-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;bis(trichloromethyl) carbonate;[(1R,9S,15S)-1-methyl-15-(phenylmethoxycarbonylamino)-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] carbonochloridate?
The IUPAC name of benzyl N-[(1R,9S,15S)-4-hydroxy-1-methyl-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;bis(trichloromethyl) carbonate;[(1R,9S,15S)-1-methyl-15-(phenylmethoxycarbonylamino)-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] carbonochloridate (CID 157213869) is benzyl N-[(1R,9S,15S)-4-hydroxy-1-methyl-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;bis(trichloromethyl) carbonate;[(1R,9S,15S)-1-methyl-15-(phenylmethoxycarbonylamino)-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] carbonochloridate.
What is the SMILES notation for benzyl N-[(1R,9S,15S)-4-hydroxy-1-methyl-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;bis(trichloromethyl) carbonate;[(1R,9S,15S)-1-methyl-15-(phenylmethoxycarbonylamino)-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] carbonochloridate?
The canonical SMILES for benzyl N-[(1R,9S,15S)-4-hydroxy-1-methyl-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;bis(trichloromethyl) carbonate;[(1R,9S,15S)-1-methyl-15-(phenylmethoxycarbonylamino)-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] carbonochloridate is C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2NC(=O)OCc1ccccc1.C[C@@]12CCCCC[C@@H](Cc3ccc(OC(=O)Cl)cc31)[C@@H]2NC(=O)OCc1ccccc1.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.
What is the InChIKey of benzyl N-[(1R,9S,15S)-4-hydroxy-1-methyl-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;bis(trichloromethyl) carbonate;[(1R,9S,15S)-1-methyl-15-(phenylmethoxycarbonylamino)-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] carbonochloridate?
The InChIKey is ASESAKMTPUIQFV-BIEQDTKPSA-N. The full InChI is InChI=1S/C25H28ClNO4.C24H29NO3.C3Cl6O3/c1-25-13-7-3-6-10-19(14-18-11-12-20(15-21(18)25)31-23(26)28)22(25)27-24(29)30-16-17-8-4-2-5-9-17;1-24-13-7-3-6-10-19(14-18-11-12-20(26)15-21(18)24)22(24)25-23(27)28-16-17-8-4-2-5-9-17;4-2(5,6)11-1(10)12-3(7,8)9/h2,4-5,8-9,11-12,15,19,22H,3,6-7,10,13-14,16H2,1H3,(H,27,29);2,4-5,8-9,11-12,15,19,22,26H,3,6-7,10,13-14,16H2,1H3,(H,25,27);/t19-,22-,25+;19-,22-,24+;/m00./s1.
What are the key properties of benzyl N-[(1R,9S,15S)-4-hydroxy-1-methyl-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;bis(trichloromethyl) carbonate;[(1R,9S,15S)-1-methyl-15-(phenylmethoxycarbonylamino)-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] carbonochloridate?
benzyl N-[(1R,9S,15S)-4-hydroxy-1-methyl-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;bis(trichloromethyl) carbonate;[(1R,9S,15S)-1-methyl-15-(phenylmethoxycarbonylamino)-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] carbonochloridate has a molecular weight of 1118.20 g/mol, XLogP of 14.99, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,9S,15S)-4-hydroxy-1-methyl-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;bis(trichloromethyl) carbonate;[(1R,9S,15S)-1-methyl-15-(phenylmethoxycarbonylamino)-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] carbonochloridate is sourced from PubChem (CID 157213869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).