ditert-butyl (2S)-2-[[5-[1-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-5-chloro-4-hydroxyphenyl]-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-hydroxybenzoyl]amino]butanedioate

C69H102Cl2N2O12 — CID 10843984

About ditert-butyl (2S)-2-[[5-[1-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-5-chloro-4-hydroxyphenyl]-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-hydroxybenzoyl]amino]butanedioate

ditert-butyl (2S)-2-[[5-[1-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-5-chloro-4-hydroxyphenyl]-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-hydroxybenzoyl]amino]butanedioate (PubChem CID 10843984) has the molecular formula C69H102Cl2N2O12 and a molecular weight of 1222.48 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[5-[1-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-5-chloro-4-hydroxyphenyl]-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-hydroxybenzoyl]amino]butanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[5-[1-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-5-chloro-4-hydroxyphenyl]-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-hydroxybenzoyl]amino]butanedioate
• PubChem CID: 10843984
• Molecular Formula: C69H102Cl2N2O12
• Molecular Weight: 1222.48 g/mol
• Exact Mass: 1220.68
• IUPAC Name: ditert-butyl (2S)-2-[[5-[1-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-5-chloro-4-hydroxyphenyl]-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-hydroxybenzoyl]amino]butanedioate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC=C(c5cc(Cl)c(O)c(C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c5)c5cc(Cl)c(O)c(C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C69H102Cl2N2O12/c1-39(2)20-18-21-40(3)49-26-27-50-46-25-24-44-32-41(28-30-68(44,16)51(46)29-31-69(49,50)17)22-19-23-45(42-33-47(58(76)52(70)35-42)60(78)72-54(62(80)84-66(10,11)12)37-56(74)82-64(4,5)6)43-34-48(59(77)53(71)36-43)61(79)73-55(63(81)85-67(13,14)15)38-57(75)83-65(7,8)9/h23,33-36,39-41,44,46,49-51,54-55,76-77H,18-22,24-32,37-38H2,1-17H3,(H,72,78)(H,73,79)/t40-,41+,44?,46+,49-,50+,51+,54+,55+,68+,69-/m1/s1
• InChIKey: USPNAPLRKZEDAE-SRQZVPNVSA-N
• XLogP: 15.70
• TPSA: 203.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1222.48
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[5-[1-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-5-chloro-4-hydroxyphenyl]-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-hydroxybenzoyl]amino]butanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[5-[1-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-5-chloro-4-hydroxyphenyl]-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-hydroxybenzoyl]amino]butanedioate (CID 10843984) is ditert-butyl (2S)-2-[[5-[1-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-5-chloro-4-hydroxyphenyl]-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-hydroxybenzoyl]amino]butanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[5-[1-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-5-chloro-4-hydroxyphenyl]-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-hydroxybenzoyl]amino]butanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[5-[1-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-5-chloro-4-hydroxyphenyl]-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-hydroxybenzoyl]amino]butanedioate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC=C(c5cc(Cl)c(O)c(C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c5)c5cc(Cl)c(O)c(C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of ditert-butyl (2S)-2-[[5-[1-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-5-chloro-4-hydroxyphenyl]-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-hydroxybenzoyl]amino]butanedioate?

The InChIKey is USPNAPLRKZEDAE-SRQZVPNVSA-N. The full InChI is InChI=1S/C69H102Cl2N2O12/c1-39(2)20-18-21-40(3)49-26-27-50-46-25-24-44-32-41(28-30-68(44,16)51(46)29-31-69(49,50)17)22-19-23-45(42-33-47(58(76)52(70)35-42)60(78)72-54(62(80)84-66(10,11)12)37-56(74)82-64(4,5)6)43-34-48(59(77)53(71)36-43)61(79)73-55(63(81)85-67(13,14)15)38-57(75)83-65(7,8)9/h23,33-36,39-41,44,46,49-51,54-55,76-77H,18-22,24-32,37-38H2,1-17H3,(H,72,78)(H,73,79)/t40-,41+,44?,46+,49-,50+,51+,54+,55+,68+,69-/m1/s1.

What are the key properties of ditert-butyl (2S)-2-[[5-[1-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-5-chloro-4-hydroxyphenyl]-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-hydroxybenzoyl]amino]butanedioate?

ditert-butyl (2S)-2-[[5-[1-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-5-chloro-4-hydroxyphenyl]-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-hydroxybenzoyl]amino]butanedioate has a molecular weight of 1222.48 g/mol, XLogP of 15.70, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[5-[1-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-5-chloro-4-hydroxyphenyl]-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-hydroxybenzoyl]amino]butanedioate is sourced from PubChem (CID 10843984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).