(25R)-8,17-dihydroxy-25-[(S)-[3-hydroxy-5-(methylaminomethyl)phenyl]-(methylamino)methoxy]-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one

C39H46N2O6S2 — CID 162927281

IUPAC(25R)-8,17-dihydroxy-25-[(S)-[3-hydroxy-5-(methylaminomethyl)phenyl]-(methylamino)methoxy]-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one
SMILESCNCc1cc(O)cc([C@@H](NC)O[C@@H]2CC(=O)CCc3ccc(O)c(OC)c3-c3ccc4ccc(O)cc4c3CSSC3CCC2CC3)c1
InChIInChI=1S/C39H46N2O6S2/c1-40-21-23-16-27(18-30(44)17-23)39(41-2)47-36-20-29(43)11-5-26-9-15-35(45)38(46-3)37(26)32-14-8-24-4-10-28(42)19-33(24)34(32)22-48-49-31-12-6-25(36)7-13-31/h4,8-10,14-19,25,31,36,39-42,44-45H,5-7,11-13,20-22H2,1-3H3/t25?,31?,36-,39+/m1/s1
InChIKeyCSZLGNHMVQZRMO-RILAHGTGSA-N
MW702.94 g/mol
LogP8.00
Rot. Bonds7

About (25R)-8,17-dihydroxy-25-[(S)-[3-hydroxy-5-(methylaminomethyl)phenyl]-(methylamino)methoxy]-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one

(25R)-8,17-dihydroxy-25-[(S)-[3-hydroxy-5-(methylaminomethyl)phenyl]-(methylamino)methoxy]-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one (PubChem CID 162927281) has the molecular formula C39H46N2O6S2 and a molecular weight of 702.94 g/mol. Its IUPAC name is (25R)-8,17-dihydroxy-25-[(S)-[3-hydroxy-5-(methylaminomethyl)phenyl]-(methylamino)methoxy]-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one.

Molecular Properties

Compound Name(25R)-8,17-dihydroxy-25-[(S)-[3-hydroxy-5-(methylaminomethyl)phenyl]-(methylamino)methoxy]-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one
PubChem CID162927281
Molecular FormulaC39H46N2O6S2
Molecular Weight702.94 g/mol
Exact Mass702.28
IUPAC Name(25R)-8,17-dihydroxy-25-[(S)-[3-hydroxy-5-(methylaminomethyl)phenyl]-(methylamino)methoxy]-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one
SMILESCNCc1cc(O)cc([C@@H](NC)O[C@@H]2CC(=O)CCc3ccc(O)c(OC)c3-c3ccc4ccc(O)cc4c3CSSC3CCC2CC3)c1
InChIInChI=1S/C39H46N2O6S2/c1-40-21-23-16-27(18-30(44)17-23)39(41-2)47-36-20-29(43)11-5-26-9-15-35(45)38(46-3)37(26)32-14-8-24-4-10-28(42)19-33(24)34(32)22-48-49-31-12-6-25(36)7-13-31/h4,8-10,14-19,25,31,36,39-42,44-45H,5-7,11-13,20-22H2,1-3H3/t25?,31?,36-,39+/m1/s1
InChIKeyCSZLGNHMVQZRMO-RILAHGTGSA-N
XLogP8.00
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.94
LogP ≤ 58.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (25R)-8,17-dihydroxy-25-[(S)-[3-hydroxy-5-(methylaminomethyl)phenyl]-(methylamino)methoxy]-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (25R)-8,17-dihydroxy-25-[(S)-[3-hydroxy-5-(methylaminomethyl)phenyl]-(methylamino)methoxy]-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one?
The IUPAC name of (25R)-8,17-dihydroxy-25-[(S)-[3-hydroxy-5-(methylaminomethyl)phenyl]-(methylamino)methoxy]-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one (CID 162927281) is (25R)-8,17-dihydroxy-25-[(S)-[3-hydroxy-5-(methylaminomethyl)phenyl]-(methylamino)methoxy]-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one.
What is the SMILES notation for (25R)-8,17-dihydroxy-25-[(S)-[3-hydroxy-5-(methylaminomethyl)phenyl]-(methylamino)methoxy]-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one?
The canonical SMILES for (25R)-8,17-dihydroxy-25-[(S)-[3-hydroxy-5-(methylaminomethyl)phenyl]-(methylamino)methoxy]-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one is CNCc1cc(O)cc([C@@H](NC)O[C@@H]2CC(=O)CCc3ccc(O)c(OC)c3-c3ccc4ccc(O)cc4c3CSSC3CCC2CC3)c1.
What is the InChIKey of (25R)-8,17-dihydroxy-25-[(S)-[3-hydroxy-5-(methylaminomethyl)phenyl]-(methylamino)methoxy]-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one?
The InChIKey is CSZLGNHMVQZRMO-RILAHGTGSA-N. The full InChI is InChI=1S/C39H46N2O6S2/c1-40-21-23-16-27(18-30(44)17-23)39(41-2)47-36-20-29(43)11-5-26-9-15-35(45)38(46-3)37(26)32-14-8-24-4-10-28(42)19-33(24)34(32)22-48-49-31-12-6-25(36)7-13-31/h4,8-10,14-19,25,31,36,39-42,44-45H,5-7,11-13,20-22H2,1-3H3/t25?,31?,36-,39+/m1/s1.
What are the key properties of (25R)-8,17-dihydroxy-25-[(S)-[3-hydroxy-5-(methylaminomethyl)phenyl]-(methylamino)methoxy]-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one?
(25R)-8,17-dihydroxy-25-[(S)-[3-hydroxy-5-(methylaminomethyl)phenyl]-(methylamino)methoxy]-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one has a molecular weight of 702.94 g/mol, XLogP of 8.00, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (25R)-8,17-dihydroxy-25-[(S)-[3-hydroxy-5-(methylaminomethyl)phenyl]-(methylamino)methoxy]-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one is sourced from PubChem (CID 162927281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).