2-[2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxospiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine

C49H64N4O7 — CID 163080180

IUPAC2-[2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxospiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine
SMILESCOc1cc2c(cc1O)[C@H](CC[C@H](O)c1cc(CCN=C(N)N)c3cc(O)ccc3c1)C#C[C@H]([C@H](O)CCCC[C@H]1C[C@H]3CCC(=O)C[C@H]3NC13CCCCC3)C(=O)CC2
InChIInChI=1S/C49H64N4O7/c1-60-47-26-32-13-18-45(58)39(44(57)8-4-3-7-36-25-34-10-15-38(55)28-42(34)53-49(36)20-5-2-6-21-49)16-11-30(41(32)29-46(47)59)12-17-43(56)35-23-31-9-14-37(54)27-40(31)33(24-35)19-22-52-48(50)51/h9,14,23-24,26-27,29-30,34,36,39,42-44,53-54,56-57,59H,2-8,10,12-13,15,17-22,25,28H2,1H3,(H4,50,51,52)/t30-,34+,36-,39+,42+,43-,44+/m0/s1
InChIKeyRWKVXSORBZIUQV-MPCGTFBKSA-N
MW821.07 g/mol
LogP6.78
Rot. Bonds14

About 2-[2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxospiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine

2-[2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxospiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine (PubChem CID 163080180) has the molecular formula C49H64N4O7 and a molecular weight of 821.07 g/mol. Its IUPAC name is 2-[2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxospiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxospiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine
PubChem CID163080180
Molecular FormulaC49H64N4O7
Molecular Weight821.07 g/mol
Exact Mass820.48
IUPAC Name2-[2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxospiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine
SMILESCOc1cc2c(cc1O)[C@H](CC[C@H](O)c1cc(CCN=C(N)N)c3cc(O)ccc3c1)C#C[C@H]([C@H](O)CCCC[C@H]1C[C@H]3CCC(=O)C[C@H]3NC13CCCCC3)C(=O)CC2
InChIInChI=1S/C49H64N4O7/c1-60-47-26-32-13-18-45(58)39(44(57)8-4-3-7-36-25-34-10-15-38(55)28-42(34)53-49(36)20-5-2-6-21-49)16-11-30(41(32)29-46(47)59)12-17-43(56)35-23-31-9-14-37(54)27-40(31)33(24-35)19-22-52-48(50)51/h9,14,23-24,26-27,29-30,34,36,39,42-44,53-54,56-57,59H,2-8,10,12-13,15,17-22,25,28H2,1H3,(H4,50,51,52)/t30-,34+,36-,39+,42+,43-,44+/m0/s1
InChIKeyRWKVXSORBZIUQV-MPCGTFBKSA-N
XLogP6.78
TPSA200.72 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.07
LogP ≤ 56.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxospiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine 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 2-[2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxospiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine?
The IUPAC name of 2-[2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxospiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine (CID 163080180) is 2-[2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxospiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine.
What is the SMILES notation for 2-[2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxospiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine?
The canonical SMILES for 2-[2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxospiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine is COc1cc2c(cc1O)[C@H](CC[C@H](O)c1cc(CCN=C(N)N)c3cc(O)ccc3c1)C#C[C@H]([C@H](O)CCCC[C@H]1C[C@H]3CCC(=O)C[C@H]3NC13CCCCC3)C(=O)CC2.
What is the InChIKey of 2-[2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxospiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine?
The InChIKey is RWKVXSORBZIUQV-MPCGTFBKSA-N. The full InChI is InChI=1S/C49H64N4O7/c1-60-47-26-32-13-18-45(58)39(44(57)8-4-3-7-36-25-34-10-15-38(55)28-42(34)53-49(36)20-5-2-6-21-49)16-11-30(41(32)29-46(47)59)12-17-43(56)35-23-31-9-14-37(54)27-40(31)33(24-35)19-22-52-48(50)51/h9,14,23-24,26-27,29-30,34,36,39,42-44,53-54,56-57,59H,2-8,10,12-13,15,17-22,25,28H2,1H3,(H4,50,51,52)/t30-,34+,36-,39+,42+,43-,44+/m0/s1.
What are the key properties of 2-[2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxospiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine?
2-[2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxospiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine has a molecular weight of 821.07 g/mol, XLogP of 6.78, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(1S)-3-[(8R,11R)-8-[(1R)-5-[(3S,4aR,8aR)-7-oxospiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-3-yl]-1-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-11-yl]-1-hydroxypropyl]-7-hydroxynaphthalen-1-yl]ethyl]guanidine is sourced from PubChem (CID 163080180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).