[(1R,9R,10S,11R,17R)-12-ethenyl-4-[1-[(1S,9S,10S,11R,17S)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-10-yl]methanol

C38H46N4O2 — CID 44559876

IUPAC[(1R,9R,10S,11R,17R)-12-ethenyl-4-[1-[(1S,9S,10S,11R,17S)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-10-yl]methanol
SMILESC=CC1CN2CC[C@@]34c5cc(C(C)C6=CN7CC[C@]89c%10ccccc%10N[C@H]8[C@@H](CO)[C@H]6C[C@H]79)ccc5N[C@@H]3[C@@H](CO)[C@@H]1C[C@@H]24
InChIInChI=1S/C38H46N4O2/c1-3-22-17-41-12-11-38-30-14-23(8-9-32(30)40-35(38)27(19-43)24(22)15-33(38)41)21(2)26-18-42-13-10-37-29-6-4-5-7-31(29)39-36(37)28(20-44)25(26)16-34(37)42/h3-9,14,18,21-22,24-25,27-28,33-36,39-40,43-44H,1,10-13,15-17,19-20H2,2H3/t21?,22?,24-,25+,27+,28+,33-,34+,35-,36+,37-,38+/m1/s1
InChIKeyHGFWIBWREQOSGO-OUUFCKQJSA-N
MW590.81 g/mol
LogP4.67
Rot. Bonds5

About [(1R,9R,10S,11R,17R)-12-ethenyl-4-[1-[(1S,9S,10S,11R,17S)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-10-yl]methanol

[(1R,9R,10S,11R,17R)-12-ethenyl-4-[1-[(1S,9S,10S,11R,17S)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-10-yl]methanol (PubChem CID 44559876) has the molecular formula C38H46N4O2 and a molecular weight of 590.81 g/mol. Its IUPAC name is [(1R,9R,10S,11R,17R)-12-ethenyl-4-[1-[(1S,9S,10S,11R,17S)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-10-yl]methanol.

Molecular Properties

Compound Name[(1R,9R,10S,11R,17R)-12-ethenyl-4-[1-[(1S,9S,10S,11R,17S)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-10-yl]methanol
PubChem CID44559876
Molecular FormulaC38H46N4O2
Molecular Weight590.81 g/mol
Exact Mass590.36
IUPAC Name[(1R,9R,10S,11R,17R)-12-ethenyl-4-[1-[(1S,9S,10S,11R,17S)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-10-yl]methanol
SMILESC=CC1CN2CC[C@@]34c5cc(C(C)C6=CN7CC[C@]89c%10ccccc%10N[C@H]8[C@@H](CO)[C@H]6C[C@H]79)ccc5N[C@@H]3[C@@H](CO)[C@@H]1C[C@@H]24
InChIInChI=1S/C38H46N4O2/c1-3-22-17-41-12-11-38-30-14-23(8-9-32(30)40-35(38)27(19-43)24(22)15-33(38)41)21(2)26-18-42-13-10-37-29-6-4-5-7-31(29)39-36(37)28(20-44)25(26)16-34(37)42/h3-9,14,18,21-22,24-25,27-28,33-36,39-40,43-44H,1,10-13,15-17,19-20H2,2H3/t21?,22?,24-,25+,27+,28+,33-,34+,35-,36+,37-,38+/m1/s1
InChIKeyHGFWIBWREQOSGO-OUUFCKQJSA-N
XLogP4.67
TPSA71.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.81
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,9R,10S,11R,17R)-12-ethenyl-4-[1-[(1S,9S,10S,11R,17S)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-10-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,9R,10S,11R,17R)-12-ethenyl-4-[1-[(1S,9S,10S,11R,17S)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-10-yl]methanol?
The IUPAC name of [(1R,9R,10S,11R,17R)-12-ethenyl-4-[1-[(1S,9S,10S,11R,17S)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-10-yl]methanol (CID 44559876) is [(1R,9R,10S,11R,17R)-12-ethenyl-4-[1-[(1S,9S,10S,11R,17S)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-10-yl]methanol.
What is the SMILES notation for [(1R,9R,10S,11R,17R)-12-ethenyl-4-[1-[(1S,9S,10S,11R,17S)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-10-yl]methanol?
The canonical SMILES for [(1R,9R,10S,11R,17R)-12-ethenyl-4-[1-[(1S,9S,10S,11R,17S)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-10-yl]methanol is C=CC1CN2CC[C@@]34c5cc(C(C)C6=CN7CC[C@]89c%10ccccc%10N[C@H]8[C@@H](CO)[C@H]6C[C@H]79)ccc5N[C@@H]3[C@@H](CO)[C@@H]1C[C@@H]24.
What is the InChIKey of [(1R,9R,10S,11R,17R)-12-ethenyl-4-[1-[(1S,9S,10S,11R,17S)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-10-yl]methanol?
The InChIKey is HGFWIBWREQOSGO-OUUFCKQJSA-N. The full InChI is InChI=1S/C38H46N4O2/c1-3-22-17-41-12-11-38-30-14-23(8-9-32(30)40-35(38)27(19-43)24(22)15-33(38)41)21(2)26-18-42-13-10-37-29-6-4-5-7-31(29)39-36(37)28(20-44)25(26)16-34(37)42/h3-9,14,18,21-22,24-25,27-28,33-36,39-40,43-44H,1,10-13,15-17,19-20H2,2H3/t21?,22?,24-,25+,27+,28+,33-,34+,35-,36+,37-,38+/m1/s1.
What are the key properties of [(1R,9R,10S,11R,17R)-12-ethenyl-4-[1-[(1S,9S,10S,11R,17S)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-10-yl]methanol?
[(1R,9R,10S,11R,17R)-12-ethenyl-4-[1-[(1S,9S,10S,11R,17S)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-10-yl]methanol has a molecular weight of 590.81 g/mol, XLogP of 4.67, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,10S,11R,17R)-12-ethenyl-4-[1-[(1S,9S,10S,11R,17S)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-10-yl]methanol is sourced from PubChem (CID 44559876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).