[(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[(4-bromobenzoyl)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] 4-bromobenzoate

C51H59Br3O8 — CID 44592389

IUPAC[(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[(4-bromobenzoyl)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] 4-bromobenzoate
SMILESC[C@H](C[C@H](OC(=O)c1ccc(Br)cc1)[C@@H](OC(=O)c1ccc(Br)cc1)C(C)(C)O)C1=C2C[C@H](OC(=O)c3ccc(Br)cc3)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIInChI=1S/C51H59Br3O8/c1-29(27-39(61-45(57)31-11-17-34(53)18-12-31)43(48(4,5)59)62-46(58)32-13-19-35(54)20-14-32)36-21-25-50(7)37(36)28-38(60-44(56)30-9-15-33(52)16-10-30)42-49(6)24-23-41(55)47(2,3)40(49)22-26-51(42,50)8/h9-20,29,38-40,42-43,59H,21-28H2,1-8H3/t29-,38+,39+,40+,42+,43-,49+,50+,51+/m1/s1
InChIKeyYKUJZQQKQCCUEP-LWTVVOMJSA-N
MW1039.74 g/mol
LogP12.68
Rot. Bonds11

About [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[(4-bromobenzoyl)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] 4-bromobenzoate

[(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[(4-bromobenzoyl)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] 4-bromobenzoate (PubChem CID 44592389) has the molecular formula C51H59Br3O8 and a molecular weight of 1039.74 g/mol. Its IUPAC name is [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[(4-bromobenzoyl)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] 4-bromobenzoate.

Molecular Properties

Compound Name[(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[(4-bromobenzoyl)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] 4-bromobenzoate
PubChem CID44592389
Molecular FormulaC51H59Br3O8
Molecular Weight1039.74 g/mol
Exact Mass1036.18
IUPAC Name[(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[(4-bromobenzoyl)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] 4-bromobenzoate
SMILESC[C@H](C[C@H](OC(=O)c1ccc(Br)cc1)[C@@H](OC(=O)c1ccc(Br)cc1)C(C)(C)O)C1=C2C[C@H](OC(=O)c3ccc(Br)cc3)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIInChI=1S/C51H59Br3O8/c1-29(27-39(61-45(57)31-11-17-34(53)18-12-31)43(48(4,5)59)62-46(58)32-13-19-35(54)20-14-32)36-21-25-50(7)37(36)28-38(60-44(56)30-9-15-33(52)16-10-30)42-49(6)24-23-41(55)47(2,3)40(49)22-26-51(42,50)8/h9-20,29,38-40,42-43,59H,21-28H2,1-8H3/t29-,38+,39+,40+,42+,43-,49+,50+,51+/m1/s1
InChIKeyYKUJZQQKQCCUEP-LWTVVOMJSA-N
XLogP12.68
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.74
LogP ≤ 512.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[(4-bromobenzoyl)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] 4-bromobenzoate 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[(4-bromobenzoyl)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] 4-bromobenzoate?
The IUPAC name of [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[(4-bromobenzoyl)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] 4-bromobenzoate (CID 44592389) is [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[(4-bromobenzoyl)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] 4-bromobenzoate.
What is the SMILES notation for [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[(4-bromobenzoyl)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] 4-bromobenzoate?
The canonical SMILES for [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[(4-bromobenzoyl)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] 4-bromobenzoate is C[C@H](C[C@H](OC(=O)c1ccc(Br)cc1)[C@@H](OC(=O)c1ccc(Br)cc1)C(C)(C)O)C1=C2C[C@H](OC(=O)c3ccc(Br)cc3)[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[(4-bromobenzoyl)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] 4-bromobenzoate?
The InChIKey is YKUJZQQKQCCUEP-LWTVVOMJSA-N. The full InChI is InChI=1S/C51H59Br3O8/c1-29(27-39(61-45(57)31-11-17-34(53)18-12-31)43(48(4,5)59)62-46(58)32-13-19-35(54)20-14-32)36-21-25-50(7)37(36)28-38(60-44(56)30-9-15-33(52)16-10-30)42-49(6)24-23-41(55)47(2,3)40(49)22-26-51(42,50)8/h9-20,29,38-40,42-43,59H,21-28H2,1-8H3/t29-,38+,39+,40+,42+,43-,49+,50+,51+/m1/s1.
What are the key properties of [(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[(4-bromobenzoyl)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] 4-bromobenzoate?
[(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis[(4-bromobenzoyl)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] 4-bromobenzoate has a molecular weight of 1039.74 g/mol, XLogP of 12.68, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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[(4-bromobenzoyl)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] 4-bromobenzoate is sourced from PubChem (CID 44592389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).