[(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

C56H57NO10 — CID 146299347

IUPAC[(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
SMILESO=C(Cc1cccc2cccc(CC(=O)Oc3ccc4c5c3O[C@H]3C(=O)CC[C@@]6(O)[C@@H](C4)C(NCC4CC4)CC[C@]536)c12)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)C(CC2CC2)CC[C@]314
InChIInChI=1S/C56H57NO10/c58-40-17-21-55(62)37-24-35-11-13-42(49-47(35)53(55,51(40)66-49)19-15-32(37)23-29-7-8-29)64-44(60)26-33-5-1-3-31-4-2-6-34(46(31)33)27-45(61)65-43-14-12-36-25-38-39(57-28-30-9-10-30)16-20-54-48(36)50(43)67-52(54)41(59)18-22-56(38,54)63/h1-6,11-14,29-30,32,37-39,51-52,57,62-63H,7-10,15-28H2/t32?,37-,38-,39?,51-,52-,53-,54-,55+,56+/m0/s1
InChIKeyYTGVGQMIHLGJBO-UJLJOAISSA-N
MW904.07 g/mol
LogP7.04
Rot. Bonds11

About [(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

[(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 (PubChem CID 146299347) has the molecular formula C56H57NO10 and a molecular weight of 904.07 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID146299347
Molecular FormulaC56H57NO10
Molecular Weight904.07 g/mol
Exact Mass903.40
IUPAC Name[(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
SMILESO=C(Cc1cccc2cccc(CC(=O)Oc3ccc4c5c3O[C@H]3C(=O)CC[C@@]6(O)[C@@H](C4)C(NCC4CC4)CC[C@]536)c12)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)C(CC2CC2)CC[C@]314
InChIInChI=1S/C56H57NO10/c58-40-17-21-55(62)37-24-35-11-13-42(49-47(35)53(55,51(40)66-49)19-15-32(37)23-29-7-8-29)64-44(60)26-33-5-1-3-31-4-2-6-34(46(31)33)27-45(61)65-43-14-12-36-25-38-39(57-28-30-9-10-30)16-20-54-48(36)50(43)67-52(54)41(59)18-22-56(38,54)63/h1-6,11-14,29-30,32,37-39,51-52,57,62-63H,7-10,15-28H2/t32?,37-,38-,39?,51-,52-,53-,54-,55+,56+/m0/s1
InChIKeyYTGVGQMIHLGJBO-UJLJOAISSA-N
XLogP7.04
TPSA157.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.07
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
(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-dichloronaphthalen-1-yl]acetate
CID 147440832
4-(cyclobutylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide
CID 123736693
[(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-dimethoxynaphthalen-1-yl]acetate
CID 153313068
[(1S,5R,13R,17R)-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-[[(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-dimethylnaphthalen-1-yl]acetate
CID 146299259
[(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
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
[(4aS,7S,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] [(5S,13R,14S,17R)-4-(cyclopropylmethyl)-14,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] carbonate
CID 163486772
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(Cc1cccc2cccc(CC(=O)Oc3ccc4c5c3O[C@H]3C(=O)CC[C@@]6(O)[C@@H](C4)C(NCC4CC4)CC[C@]536)c12)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)C(CC2CC2)CC[C@]314.
What is the InChIKey of [(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?
The InChIKey is YTGVGQMIHLGJBO-UJLJOAISSA-N. The full InChI is InChI=1S/C56H57NO10/c58-40-17-21-55(62)37-24-35-11-13-42(49-47(35)53(55,51(40)66-49)19-15-32(37)23-29-7-8-29)64-44(60)26-33-5-1-3-31-4-2-6-34(46(31)33)27-45(61)65-43-14-12-36-25-38-39(57-28-30-9-10-30)16-20-54-48(36)50(43)67-52(54)41(59)18-22-56(38,54)63/h1-6,11-14,29-30,32,37-39,51-52,57,62-63H,7-10,15-28H2/t32?,37-,38-,39?,51-,52-,53-,54-,55+,56+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 904.07 g/mol, XLogP of 7.04, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 146299347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).