(1S,9S,10S)-12-[1-[(1S,9S,10S)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]pyrrolidin-3-yl]-5-iodo-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

C38H50IN3O2 — CID 158275352

IUPAC(1S,9S,10S)-12-[1-[(1S,9S,10S)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]pyrrolidin-3-yl]-5-iodo-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESCN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1cc(N2CCC(C4CC[C@@]56CCN(C)[C@@H](Cc7cc(I)c(O)cc75)[C@H]6C4)C2)c(O)cc13
InChIInChI=1S/C38H50IN3O2/c1-40-13-10-37-8-4-3-5-27(37)32(40)18-26-19-34(36(44)21-29(26)37)42-12-7-24(22-42)23-6-9-38-11-14-41(2)33(30(38)15-23)17-25-16-31(39)35(43)20-28(25)38/h16,19-21,23-24,27,30,32-33,43-44H,3-15,17-18,22H2,1-2H3/t23?,24?,27-,30-,32+,33+,37+,38-/m1/s1
InChIKeyGJNQTJYMJQXWAI-WSKPQIBPSA-N
MW707.74 g/mol
LogP6.83
Rot. Bonds2

About (1S,9S,10S)-12-[1-[(1S,9S,10S)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]pyrrolidin-3-yl]-5-iodo-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

(1S,9S,10S)-12-[1-[(1S,9S,10S)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]pyrrolidin-3-yl]-5-iodo-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (PubChem CID 158275352) has the molecular formula C38H50IN3O2 and a molecular weight of 707.74 g/mol. Its IUPAC name is (1S,9S,10S)-12-[1-[(1S,9S,10S)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]pyrrolidin-3-yl]-5-iodo-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol.

Molecular Properties

Compound Name(1S,9S,10S)-12-[1-[(1S,9S,10S)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]pyrrolidin-3-yl]-5-iodo-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
PubChem CID158275352
Molecular FormulaC38H50IN3O2
Molecular Weight707.74 g/mol
Exact Mass707.29
IUPAC Name(1S,9S,10S)-12-[1-[(1S,9S,10S)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]pyrrolidin-3-yl]-5-iodo-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESCN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1cc(N2CCC(C4CC[C@@]56CCN(C)[C@@H](Cc7cc(I)c(O)cc75)[C@H]6C4)C2)c(O)cc13
InChIInChI=1S/C38H50IN3O2/c1-40-13-10-37-8-4-3-5-27(37)32(40)18-26-19-34(36(44)21-29(26)37)42-12-7-24(22-42)23-6-9-38-11-14-41(2)33(30(38)15-23)17-25-16-31(39)35(43)20-28(25)38/h16,19-21,23-24,27,30,32-33,43-44H,3-15,17-18,22H2,1-2H3/t23?,24?,27-,30-,32+,33+,37+,38-/m1/s1
InChIKeyGJNQTJYMJQXWAI-WSKPQIBPSA-N
XLogP6.83
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.74
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (1S,9S,10S)-12-[1-[(1S,9S,10S)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]pyrrolidin-3-yl]-5-iodo-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol with MolForge

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Related Compounds

(1R,9S,10R)-5-imidazol-1-yl-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 137359813
(1R,9R,10S)-4,17-dimethyl-5-pyrrolidin-1-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 137359929
(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5390113
(1S,9S,10S)-5-(2-fluoroethylamino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 129195166
(1R,9S,10R)-17-methyl-5-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 3034991
1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-N,N-dimethylpyrrolidin-3-amine
CID 175946703
4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3079
(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 23315065
(1R,9R,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine
CID 137359800
4-methoxy-17-methyl-5-(3-methylsulfonylazetidin-1-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
CID 175946701
1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-N-methylpiperidine-3-carboxamide
CID 175946699
[(1S,9S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]methanol
CID 68916875

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S)-12-[1-[(1S,9S,10S)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]pyrrolidin-3-yl]-5-iodo-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The IUPAC name of (1S,9S,10S)-12-[1-[(1S,9S,10S)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]pyrrolidin-3-yl]-5-iodo-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (CID 158275352) is (1S,9S,10S)-12-[1-[(1S,9S,10S)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]pyrrolidin-3-yl]-5-iodo-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol.
What is the SMILES notation for (1S,9S,10S)-12-[1-[(1S,9S,10S)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]pyrrolidin-3-yl]-5-iodo-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The canonical SMILES for (1S,9S,10S)-12-[1-[(1S,9S,10S)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]pyrrolidin-3-yl]-5-iodo-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1cc(N2CCC(C4CC[C@@]56CCN(C)[C@@H](Cc7cc(I)c(O)cc75)[C@H]6C4)C2)c(O)cc13.
What is the InChIKey of (1S,9S,10S)-12-[1-[(1S,9S,10S)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]pyrrolidin-3-yl]-5-iodo-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The InChIKey is GJNQTJYMJQXWAI-WSKPQIBPSA-N. The full InChI is InChI=1S/C38H50IN3O2/c1-40-13-10-37-8-4-3-5-27(37)32(40)18-26-19-34(36(44)21-29(26)37)42-12-7-24(22-42)23-6-9-38-11-14-41(2)33(30(38)15-23)17-25-16-31(39)35(43)20-28(25)38/h16,19-21,23-24,27,30,32-33,43-44H,3-15,17-18,22H2,1-2H3/t23?,24?,27-,30-,32+,33+,37+,38-/m1/s1.
What are the key properties of (1S,9S,10S)-12-[1-[(1S,9S,10S)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]pyrrolidin-3-yl]-5-iodo-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
(1S,9S,10S)-12-[1-[(1S,9S,10S)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]pyrrolidin-3-yl]-5-iodo-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol has a molecular weight of 707.74 g/mol, XLogP of 6.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10S)-12-[1-[(1S,9S,10S)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]pyrrolidin-3-yl]-5-iodo-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is sourced from PubChem (CID 158275352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).