8,17,28-trihydroxy-25-[(4-hydroxybutylamino)-[5-(hydroxymethyl)-2-(3-hydroxypropyl)-4-(2-oxopropylamino)phenyl]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

C47H60N2O10S2 — CID 162960561

IUPAC8,17,28-trihydroxy-25-[(4-hydroxybutylamino)-[5-(hydroxymethyl)-2-(3-hydroxypropyl)-4-(2-oxopropylamino)phenyl]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
SMILESCOc1c(O)ccc2c1-c1ccc3ccc(O)cc3c1CSSC1CCC(CC1O)C(OC(NCCCCO)c1cc(CO)c(NCC(C)=O)cc1CCCO)CC(=O)CC2
InChIInChI=1S/C47H60N2O10S2/c1-28(53)25-49-40-21-31(6-5-19-51)38(20-33(40)26-52)47(48-17-3-4-18-50)59-43-24-35(55)13-8-30-10-15-41(56)46(58-2)45(30)36-14-9-29-7-12-34(54)23-37(29)39(36)27-60-61-44-16-11-32(43)22-42(44)57/h7,9-10,12,14-15,20-21,23,32,42-44,47-52,54,56-57H,3-6,8,11,13,16-19,22,24-27H2,1-2H3
InChIKeyMYRMEXVYTNATGB-UHFFFAOYSA-N
MW877.13 g/mol
LogP7.11
Rot. Bonds16

About 8,17,28-trihydroxy-25-[(4-hydroxybutylamino)-[5-(hydroxymethyl)-2-(3-hydroxypropyl)-4-(2-oxopropylamino)phenyl]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

8,17,28-trihydroxy-25-[(4-hydroxybutylamino)-[5-(hydroxymethyl)-2-(3-hydroxypropyl)-4-(2-oxopropylamino)phenyl]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 162960561) has the molecular formula C47H60N2O10S2 and a molecular weight of 877.13 g/mol. Its IUPAC name is 8,17,28-trihydroxy-25-[(4-hydroxybutylamino)-[5-(hydroxymethyl)-2-(3-hydroxypropyl)-4-(2-oxopropylamino)phenyl]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 Name8,17,28-trihydroxy-25-[(4-hydroxybutylamino)-[5-(hydroxymethyl)-2-(3-hydroxypropyl)-4-(2-oxopropylamino)phenyl]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 CID162960561
Molecular FormulaC47H60N2O10S2
Molecular Weight877.13 g/mol
Exact Mass876.37
IUPAC Name8,17,28-trihydroxy-25-[(4-hydroxybutylamino)-[5-(hydroxymethyl)-2-(3-hydroxypropyl)-4-(2-oxopropylamino)phenyl]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
SMILESCOc1c(O)ccc2c1-c1ccc3ccc(O)cc3c1CSSC1CCC(CC1O)C(OC(NCCCCO)c1cc(CO)c(NCC(C)=O)cc1CCCO)CC(=O)CC2
InChIInChI=1S/C47H60N2O10S2/c1-28(53)25-49-40-21-31(6-5-19-51)38(20-33(40)26-52)47(48-17-3-4-18-50)59-43-24-35(55)13-8-30-10-15-41(56)46(58-2)45(30)36-14-9-29-7-12-34(54)23-37(29)39(36)27-60-61-44-16-11-32(43)22-42(44)57/h7,9-10,12,14-15,20-21,23,32,42-44,47-52,54,56-57H,3-6,8,11,13,16-19,22,24-27H2,1-2H3
InChIKeyMYRMEXVYTNATGB-UHFFFAOYSA-N
XLogP7.11
TPSA198.04 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500877.13
LogP ≤ 57.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 8,17,28-trihydroxy-25-[(4-hydroxybutylamino)-[5-(hydroxymethyl)-2-(3-hydroxypropyl)-4-(2-oxopropylamino)phenyl]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 8,17,28-trihydroxy-25-[(4-hydroxybutylamino)-[5-(hydroxymethyl)-2-(3-hydroxypropyl)-4-(2-oxopropylamino)phenyl]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 8,17,28-trihydroxy-25-[(4-hydroxybutylamino)-[5-(hydroxymethyl)-2-(3-hydroxypropyl)-4-(2-oxopropylamino)phenyl]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 162960561) is 8,17,28-trihydroxy-25-[(4-hydroxybutylamino)-[5-(hydroxymethyl)-2-(3-hydroxypropyl)-4-(2-oxopropylamino)phenyl]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 8,17,28-trihydroxy-25-[(4-hydroxybutylamino)-[5-(hydroxymethyl)-2-(3-hydroxypropyl)-4-(2-oxopropylamino)phenyl]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 8,17,28-trihydroxy-25-[(4-hydroxybutylamino)-[5-(hydroxymethyl)-2-(3-hydroxypropyl)-4-(2-oxopropylamino)phenyl]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 COc1c(O)ccc2c1-c1ccc3ccc(O)cc3c1CSSC1CCC(CC1O)C(OC(NCCCCO)c1cc(CO)c(NCC(C)=O)cc1CCCO)CC(=O)CC2.
What is the InChIKey of 8,17,28-trihydroxy-25-[(4-hydroxybutylamino)-[5-(hydroxymethyl)-2-(3-hydroxypropyl)-4-(2-oxopropylamino)phenyl]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 MYRMEXVYTNATGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60N2O10S2/c1-28(53)25-49-40-21-31(6-5-19-51)38(20-33(40)26-52)47(48-17-3-4-18-50)59-43-24-35(55)13-8-30-10-15-41(56)46(58-2)45(30)36-14-9-29-7-12-34(54)23-37(29)39(36)27-60-61-44-16-11-32(43)22-42(44)57/h7,9-10,12,14-15,20-21,23,32,42-44,47-52,54,56-57H,3-6,8,11,13,16-19,22,24-27H2,1-2H3.
What are the key properties of 8,17,28-trihydroxy-25-[(4-hydroxybutylamino)-[5-(hydroxymethyl)-2-(3-hydroxypropyl)-4-(2-oxopropylamino)phenyl]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?
8,17,28-trihydroxy-25-[(4-hydroxybutylamino)-[5-(hydroxymethyl)-2-(3-hydroxypropyl)-4-(2-oxopropylamino)phenyl]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 877.13 g/mol, XLogP of 7.11, 16 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8,17,28-trihydroxy-25-[(4-hydroxybutylamino)-[5-(hydroxymethyl)-2-(3-hydroxypropyl)-4-(2-oxopropylamino)phenyl]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 162960561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).