[(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy]-6-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-(1,3-dioxoisoindol-2-yl)acetate

C60H65N3O14 — CID 44592455

IUPAC[(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy]-6-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESC[C@H](C[C@H](OC(=O)CN1C(=O)c2ccccc2C1=O)[C@@H](OC(=O)CN1C(=O)c2ccccc2C1=O)C(C)(C)O)C1=C2C[C@H](OC(=O)CN3C(=O)c4ccccc4C3=O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIInChI=1S/C60H65N3O14/c1-32(27-42(76-46(66)30-62-52(70)36-17-11-12-18-37(36)53(62)71)49(57(4,5)74)77-47(67)31-63-54(72)38-19-13-14-20-39(38)55(63)73)33-21-25-59(7)40(33)28-41(75-45(65)29-61-50(68)34-15-9-10-16-35(34)51(61)69)48-58(6)24-23-44(64)56(2,3)43(58)22-26-60(48,59)8/h9-20,32,41-43,48-49,74H,21-31H2,1-8H3/t32-,41+,42+,43+,48+,49-,58+,59+,60+/m1/s1
InChIKeyIAWSJLAUUNPHAN-PEKOWYIGSA-N
MW1052.19 g/mol
LogP7.34
Rot. Bonds14

About [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy]-6-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-(1,3-dioxoisoindol-2-yl)acetate

[(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy]-6-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 44592455) has the molecular formula C60H65N3O14 and a molecular weight of 1052.19 g/mol. Its IUPAC name is [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy]-6-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy]-6-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID44592455
Molecular FormulaC60H65N3O14
Molecular Weight1052.19 g/mol
Exact Mass1051.45
IUPAC Name[(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy]-6-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESC[C@H](C[C@H](OC(=O)CN1C(=O)c2ccccc2C1=O)[C@@H](OC(=O)CN1C(=O)c2ccccc2C1=O)C(C)(C)O)C1=C2C[C@H](OC(=O)CN3C(=O)c4ccccc4C3=O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIInChI=1S/C60H65N3O14/c1-32(27-42(76-46(66)30-62-52(70)36-17-11-12-18-37(36)53(62)71)49(57(4,5)74)77-47(67)31-63-54(72)38-19-13-14-20-39(38)55(63)73)33-21-25-59(7)40(33)28-41(75-45(65)29-61-50(68)34-15-9-10-16-35(34)51(61)69)48-58(6)24-23-44(64)56(2,3)43(58)22-26-60(48,59)8/h9-20,32,41-43,48-49,74H,21-31H2,1-8H3/t32-,41+,42+,43+,48+,49-,58+,59+,60+/m1/s1
InChIKeyIAWSJLAUUNPHAN-PEKOWYIGSA-N
XLogP7.34
TPSA228.34 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.19
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy]-6-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-(1,3-dioxoisoindol-2-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy]-6-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy]-6-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 44592455) is [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy]-6-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy]-6-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy]-6-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-(1,3-dioxoisoindol-2-yl)acetate is C[C@H](C[C@H](OC(=O)CN1C(=O)c2ccccc2C1=O)[C@@H](OC(=O)CN1C(=O)c2ccccc2C1=O)C(C)(C)O)C1=C2C[C@H](OC(=O)CN3C(=O)c4ccccc4C3=O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1.
What is the InChIKey of [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy]-6-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is IAWSJLAUUNPHAN-PEKOWYIGSA-N. The full InChI is InChI=1S/C60H65N3O14/c1-32(27-42(76-46(66)30-62-52(70)36-17-11-12-18-37(36)53(62)71)49(57(4,5)74)77-47(67)31-63-54(72)38-19-13-14-20-39(38)55(63)73)33-21-25-59(7)40(33)28-41(75-45(65)29-61-50(68)34-15-9-10-16-35(34)51(61)69)48-58(6)24-23-44(64)56(2,3)43(58)22-26-60(48,59)8/h9-20,32,41-43,48-49,74H,21-31H2,1-8H3/t32-,41+,42+,43+,48+,49-,58+,59+,60+/m1/s1.
What are the key properties of [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy]-6-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy]-6-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 1052.19 g/mol, XLogP of 7.34, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy]-6-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 44592455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).