cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]ethyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C52H77N3O6 — CID 130199447

IUPACcis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]ethyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CCNC(=O)c2ccc(CN3CCN(C)CC3)cc2)CC1=O
InChIInChI=1S/C52H77N3O6/c1-32(2)42-38(56)30-52(23-24-53-44(57)34-13-11-33(12-14-34)31-55-27-25-54(10)26-28-55)22-21-50(8)35(43(42)52)15-16-40-49(7)19-18-41(48(5,6)39(49)17-20-51(40,50)9)61-46(60)37-29-36(45(58)59)47(37,3)4/h11-14,32,35-37,39-41H,15-31H2,1-10H3,(H,53,57)(H,58,59)/t35-,36+,37-,39+,40-,41+,49+,50-,51-,52-/m1/s1
InChIKeyIUTKEQMGATYQRK-IYMPDBLRSA-N
MW840.20 g/mol
LogP9.19
Rot. Bonds10

About cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]ethyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]ethyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 130199447) has the molecular formula C52H77N3O6 and a molecular weight of 840.20 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]ethyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]ethyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID130199447
Molecular FormulaC52H77N3O6
Molecular Weight840.20 g/mol
Exact Mass839.58
IUPAC Namecis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]ethyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CCNC(=O)c2ccc(CN3CCN(C)CC3)cc2)CC1=O
InChIInChI=1S/C52H77N3O6/c1-32(2)42-38(56)30-52(23-24-53-44(57)34-13-11-33(12-14-34)31-55-27-25-54(10)26-28-55)22-21-50(8)35(43(42)52)15-16-40-49(7)19-18-41(48(5,6)39(49)17-20-51(40,50)9)61-46(60)37-29-36(45(58)59)47(37,3)4/h11-14,32,35-37,39-41H,15-31H2,1-10H3,(H,53,57)(H,58,59)/t35-,36+,37-,39+,40-,41+,49+,50-,51-,52-/m1/s1
InChIKeyIUTKEQMGATYQRK-IYMPDBLRSA-N
XLogP9.19
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.20
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]ethyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]ethyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]ethyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 130199447) is cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]ethyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]ethyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]ethyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CCNC(=O)c2ccc(CN3CCN(C)CC3)cc2)CC1=O.
What is the InChIKey of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]ethyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is IUTKEQMGATYQRK-IYMPDBLRSA-N. The full InChI is InChI=1S/C52H77N3O6/c1-32(2)42-38(56)30-52(23-24-53-44(57)34-13-11-33(12-14-34)31-55-27-25-54(10)26-28-55)22-21-50(8)35(43(42)52)15-16-40-49(7)19-18-41(48(5,6)39(49)17-20-51(40,50)9)61-46(60)37-29-36(45(58)59)47(37,3)4/h11-14,32,35-37,39-41H,15-31H2,1-10H3,(H,53,57)(H,58,59)/t35-,36+,37-,39+,40-,41+,49+,50-,51-,52-/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]ethyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]ethyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 840.20 g/mol, XLogP of 9.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]ethyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 130199447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).