1-[(1R,9S,10R,12S)-12-[(1R,3'S,4R,6S,7S,10S,12S)-3'-[2-[(1R,3R)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-2-methylguanidine

C38H64N6O3S2 — CID 162840315

IUPAC1-[(1R,9S,10R,12S)-12-[(1R,3'S,4R,6S,7S,10S,12S)-3'-[2-[(1R,3R)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-2-methylguanidine
SMILESC=C1C[C@@]2(CC[C@@H](CC[C@]3(O)CCC[C@@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)[C@H]1C[C@@H]2C[C@H]1CSSCN/C(=N\C)N[C@@H]2N/C(N)=N/C
InChIInChI=1S/C38H64N6O3S2/c1-23-17-37(13-8-24(18-37)9-14-38(46)11-6-7-27(45)19-38)32-36(3,47-32)12-10-29-28(23)20-35(29,2)30-16-25-15-26(30)21-48-49-22-42-34(41-5)44-31(25)43-33(39)40-4/h24-32,45-46H,1,6-22H2,2-5H3,(H3,39,40,43)(H2,41,42,44)/t24-,25-,26-,27+,28+,29+,30-,31-,32+,35-,36+,37+,38+/m0/s1
InChIKeyXRHXBDQIJMPJQH-CHPMQGKNSA-N
MW717.10 g/mol
LogP5.78
Rot. Bonds5

About 1-[(1R,9S,10R,12S)-12-[(1R,3'S,4R,6S,7S,10S,12S)-3'-[2-[(1R,3R)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-2-methylguanidine

1-[(1R,9S,10R,12S)-12-[(1R,3'S,4R,6S,7S,10S,12S)-3'-[2-[(1R,3R)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-2-methylguanidine (PubChem CID 162840315) has the molecular formula C38H64N6O3S2 and a molecular weight of 717.10 g/mol. Its IUPAC name is 1-[(1R,9S,10R,12S)-12-[(1R,3'S,4R,6S,7S,10S,12S)-3'-[2-[(1R,3R)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(1R,9S,10R,12S)-12-[(1R,3'S,4R,6S,7S,10S,12S)-3'-[2-[(1R,3R)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-2-methylguanidine
PubChem CID162840315
Molecular FormulaC38H64N6O3S2
Molecular Weight717.10 g/mol
Exact Mass716.45
IUPAC Name1-[(1R,9S,10R,12S)-12-[(1R,3'S,4R,6S,7S,10S,12S)-3'-[2-[(1R,3R)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-2-methylguanidine
SMILESC=C1C[C@@]2(CC[C@@H](CC[C@]3(O)CCC[C@@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)[C@H]1C[C@@H]2C[C@H]1CSSCN/C(=N\C)N[C@@H]2N/C(N)=N/C
InChIInChI=1S/C38H64N6O3S2/c1-23-17-37(13-8-24(18-37)9-14-38(46)11-6-7-27(45)19-38)32-36(3,47-32)12-10-29-28(23)20-35(29,2)30-16-25-15-26(30)21-48-49-22-42-34(41-5)44-31(25)43-33(39)40-4/h24-32,45-46H,1,6-22H2,2-5H3,(H3,39,40,43)(H2,41,42,44)/t24-,25-,26-,27+,28+,29+,30-,31-,32+,35-,36+,37+,38+/m0/s1
InChIKeyXRHXBDQIJMPJQH-CHPMQGKNSA-N
XLogP5.78
TPSA139.82 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.10
LogP ≤ 55.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[(1R,9S,10R,12S)-12-[(1R,3'S,4R,6S,7S,10S,12S)-3'-[2-[(1R,3R)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-2-methylguanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9S,10R,12S)-12-[(1R,3'S,4R,6S,7S,10S,12S)-3'-[2-[(1R,3R)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-2-methylguanidine?
The IUPAC name of 1-[(1R,9S,10R,12S)-12-[(1R,3'S,4R,6S,7S,10S,12S)-3'-[2-[(1R,3R)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-2-methylguanidine (CID 162840315) is 1-[(1R,9S,10R,12S)-12-[(1R,3'S,4R,6S,7S,10S,12S)-3'-[2-[(1R,3R)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-2-methylguanidine.
What is the SMILES notation for 1-[(1R,9S,10R,12S)-12-[(1R,3'S,4R,6S,7S,10S,12S)-3'-[2-[(1R,3R)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-2-methylguanidine?
The canonical SMILES for 1-[(1R,9S,10R,12S)-12-[(1R,3'S,4R,6S,7S,10S,12S)-3'-[2-[(1R,3R)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-2-methylguanidine is C=C1C[C@@]2(CC[C@@H](CC[C@]3(O)CCC[C@@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)[C@H]1C[C@@H]2C[C@H]1CSSCN/C(=N\C)N[C@@H]2N/C(N)=N/C.
What is the InChIKey of 1-[(1R,9S,10R,12S)-12-[(1R,3'S,4R,6S,7S,10S,12S)-3'-[2-[(1R,3R)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-2-methylguanidine?
The InChIKey is XRHXBDQIJMPJQH-CHPMQGKNSA-N. The full InChI is InChI=1S/C38H64N6O3S2/c1-23-17-37(13-8-24(18-37)9-14-38(46)11-6-7-27(45)19-38)32-36(3,47-32)12-10-29-28(23)20-35(29,2)30-16-25-15-26(30)21-48-49-22-42-34(41-5)44-31(25)43-33(39)40-4/h24-32,45-46H,1,6-22H2,2-5H3,(H3,39,40,43)(H2,41,42,44)/t24-,25-,26-,27+,28+,29+,30-,31-,32+,35-,36+,37+,38+/m0/s1.
What are the key properties of 1-[(1R,9S,10R,12S)-12-[(1R,3'S,4R,6S,7S,10S,12S)-3'-[2-[(1R,3R)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-2-methylguanidine?
1-[(1R,9S,10R,12S)-12-[(1R,3'S,4R,6S,7S,10S,12S)-3'-[2-[(1R,3R)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-2-methylguanidine has a molecular weight of 717.10 g/mol, XLogP of 5.78, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9S,10R,12S)-12-[(1R,3'S,4R,6S,7S,10S,12S)-3'-[2-[(1R,3R)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-2-methylguanidine is sourced from PubChem (CID 162840315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).