[(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[5-[2-[[(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-2,7(18),8,10-tetraen-10-yl]oxy]-2-oxoethyl]thieno[3,2-b]thiophen-2-yl]acetate

C52H52N2O10S2 — CID 155215120

IUPAC[(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[5-[2-[[(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-2,7(18),8,10-tetraen-10-yl]oxy]-2-oxoethyl]thieno[3,2-b]thiophen-2-yl]acetate
SMILESO=C(Cc1cc2sc(CC(=O)Oc3ccc4c5c3O[C@H]3C(=O)CC[C@@]6(O)[C@@H](C4)C(NCC4CC4)CC[C@]536)cc2s1)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)C(NCC2CC2)C=C[C@]314
InChIInChI=1S/C52H52N2O10S2/c55-35-11-15-51(59)31-17-27-5-7-37(45-43(27)49(51,47(35)63-45)13-9-33(31)53-23-25-1-2-25)61-41(57)21-29-19-39-40(65-29)20-30(66-39)22-42(58)62-38-8-6-28-18-32-34(54-24-26-3-4-26)10-14-50-44(28)46(38)64-48(50)36(56)12-16-52(32,50)60/h5-9,13,19-20,25-26,31-34,47-48,53-54,59-60H,1-4,10-12,14-18,21-24H2/t31-,32-,33?,34?,47-,48-,49-,50-,51+,52+/m0/s1
InChIKeyORWWHSIZDGHVIP-VXWQOWGASA-N
MW929.13 g/mol
LogP5.89
Rot. Bonds12

About [(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[5-[2-[[(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-2,7(18),8,10-tetraen-10-yl]oxy]-2-oxoethyl]thieno[3,2-b]thiophen-2-yl]acetate

[(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[5-[2-[[(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-2,7(18),8,10-tetraen-10-yl]oxy]-2-oxoethyl]thieno[3,2-b]thiophen-2-yl]acetate (PubChem CID 155215120) has the molecular formula C52H52N2O10S2 and a molecular weight of 929.13 g/mol. Its IUPAC name is [(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[5-[2-[[(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-2,7(18),8,10-tetraen-10-yl]oxy]-2-oxoethyl]thieno[3,2-b]thiophen-2-yl]acetate.

Molecular Properties

Compound Name[(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[5-[2-[[(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-2,7(18),8,10-tetraen-10-yl]oxy]-2-oxoethyl]thieno[3,2-b]thiophen-2-yl]acetate
PubChem CID155215120
Molecular FormulaC52H52N2O10S2
Molecular Weight929.13 g/mol
Exact Mass928.31
IUPAC Name[(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[5-[2-[[(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-2,7(18),8,10-tetraen-10-yl]oxy]-2-oxoethyl]thieno[3,2-b]thiophen-2-yl]acetate
SMILESO=C(Cc1cc2sc(CC(=O)Oc3ccc4c5c3O[C@H]3C(=O)CC[C@@]6(O)[C@@H](C4)C(NCC4CC4)CC[C@]536)cc2s1)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)C(NCC2CC2)C=C[C@]314
InChIInChI=1S/C52H52N2O10S2/c55-35-11-15-51(59)31-17-27-5-7-37(45-43(27)49(51,47(35)63-45)13-9-33(31)53-23-25-1-2-25)61-41(57)21-29-19-39-40(65-29)20-30(66-39)22-42(58)62-38-8-6-28-18-32-34(54-24-26-3-4-26)10-14-50-44(28)46(38)64-48(50)36(56)12-16-52(32,50)60/h5-9,13,19-20,25-26,31-34,47-48,53-54,59-60H,1-4,10-12,14-18,21-24H2/t31-,32-,33?,34?,47-,48-,49-,50-,51+,52+/m0/s1
InChIKeyORWWHSIZDGHVIP-VXWQOWGASA-N
XLogP5.89
TPSA169.72 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.13
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[5-[2-[[(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-2,7(18),8,10-tetraen-10-yl]oxy]-2-oxoethyl]thieno[3,2-b]thiophen-2-yl]acetate with MolForge

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Related Compounds

[(1S,5S,13R,17R)-4-(cyclopropylmethyl)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[8-[2-[[(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl]oxy]-2-oxoethyl]naphthalen-1-yl]acetate
CID 146299347
[(4R,4aS,7aR)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[6-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]thieno[3,2-b]thiophen-3-yl]acetate
CID 153156685
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[8-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-dichloronaphthalen-1-yl]acetate
CID 147440832
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-methylpropanoate
CID 53477006
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-difluorothieno[3,2-b]thiophen-2-yl]acetate
CID 155215101
bis[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] carbonate
CID 10078491
(1S,5S,13R,17R)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
CID 118245189
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[8-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-dimethoxynaphthalen-1-yl]acetate
CID 153313068
[(4S,4aR,7aS,12bR)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl carbonate
CID 121338092
(1S,4S,5S,13R,17R)-10-fluoro-17-hydroxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
CID 149101214
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N,N-dimethylcarbamate
CID 53477123
[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] docosanoate
CID 150601838

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[5-[2-[[(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-2,7(18),8,10-tetraen-10-yl]oxy]-2-oxoethyl]thieno[3,2-b]thiophen-2-yl]acetate?
The IUPAC name of [(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[5-[2-[[(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-2,7(18),8,10-tetraen-10-yl]oxy]-2-oxoethyl]thieno[3,2-b]thiophen-2-yl]acetate (CID 155215120) is [(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[5-[2-[[(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-2,7(18),8,10-tetraen-10-yl]oxy]-2-oxoethyl]thieno[3,2-b]thiophen-2-yl]acetate.
What is the SMILES notation for [(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[5-[2-[[(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-2,7(18),8,10-tetraen-10-yl]oxy]-2-oxoethyl]thieno[3,2-b]thiophen-2-yl]acetate?
The canonical SMILES for [(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[5-[2-[[(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-2,7(18),8,10-tetraen-10-yl]oxy]-2-oxoethyl]thieno[3,2-b]thiophen-2-yl]acetate is O=C(Cc1cc2sc(CC(=O)Oc3ccc4c5c3O[C@H]3C(=O)CC[C@@]6(O)[C@@H](C4)C(NCC4CC4)CC[C@]536)cc2s1)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)C(NCC2CC2)C=C[C@]314.
What is the InChIKey of [(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[5-[2-[[(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-2,7(18),8,10-tetraen-10-yl]oxy]-2-oxoethyl]thieno[3,2-b]thiophen-2-yl]acetate?
The InChIKey is ORWWHSIZDGHVIP-VXWQOWGASA-N. The full InChI is InChI=1S/C52H52N2O10S2/c55-35-11-15-51(59)31-17-27-5-7-37(45-43(27)49(51,47(35)63-45)13-9-33(31)53-23-25-1-2-25)61-41(57)21-29-19-39-40(65-29)20-30(66-39)22-42(58)62-38-8-6-28-18-32-34(54-24-26-3-4-26)10-14-50-44(28)46(38)64-48(50)36(56)12-16-52(32,50)60/h5-9,13,19-20,25-26,31-34,47-48,53-54,59-60H,1-4,10-12,14-18,21-24H2/t31-,32-,33?,34?,47-,48-,49-,50-,51+,52+/m0/s1.
What are the key properties of [(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[5-[2-[[(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-2,7(18),8,10-tetraen-10-yl]oxy]-2-oxoethyl]thieno[3,2-b]thiophen-2-yl]acetate?
[(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[5-[2-[[(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-2,7(18),8,10-tetraen-10-yl]oxy]-2-oxoethyl]thieno[3,2-b]thiophen-2-yl]acetate has a molecular weight of 929.13 g/mol, XLogP of 5.89, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[5-[2-[[(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-2,7(18),8,10-tetraen-10-yl]oxy]-2-oxoethyl]thieno[3,2-b]thiophen-2-yl]acetate is sourced from PubChem (CID 155215120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).