cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C50H81N3O7 — CID 130199472

About cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 130199472) has the molecular formula C50H81N3O7 and a molecular weight of 836.21 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• PubChem CID: 130199472
• Molecular Formula: C50H81N3O7
• Molecular Weight: 836.21 g/mol
• Exact Mass: 835.61
• IUPAC Name: cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• SMILES: CC(C)C1=C2[C@H]3CC[C@@]4(C)[C@@](C)(CC[C@H]5C(C)(C)[C@@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)CC[C@@]54C)[C@]3(C)CC[C@@]2(CCNCC(C)(C)NC(=O)CN2CCOCC2)CC1=O
• InChI: InChI=1S/C50H81N3O7/c1-31(2)39-35(54)28-50(21-22-51-30-43(3,4)52-38(55)29-53-23-25-59-26-24-53)20-19-46(9)32(40(39)50)13-17-49(12)47(10)16-15-37(45(7,8)36(47)14-18-48(46,49)11)60-42(58)34-27-33(41(56)57)44(34,5)6/h31-34,36-37,51H,13-30H2,1-12H3,(H,52,55)(H,56,57)/t32-,33+,34-,36+,37+,46-,47+,48+,49-,50-/m1/s1
• InChIKey: HMINQTUCTXSZEZ-FLCGXOCVSA-N
• XLogP: 8.22
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.21
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 130199472) is cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is CC(C)C1=C2[C@H]3CC[C@@]4(C)[C@@](C)(CC[C@H]5C(C)(C)[C@@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)CC[C@@]54C)[C@]3(C)CC[C@@]2(CCNCC(C)(C)NC(=O)CN2CCOCC2)CC1=O.

What is the InChIKey of cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The InChIKey is HMINQTUCTXSZEZ-FLCGXOCVSA-N. The full InChI is InChI=1S/C50H81N3O7/c1-31(2)39-35(54)28-50(21-22-51-30-43(3,4)52-38(55)29-53-23-25-59-26-24-53)20-19-46(9)32(40(39)50)13-17-49(12)47(10)16-15-37(45(7,8)36(47)14-18-48(46,49)11)60-42(58)34-27-33(41(56)57)44(34,5)6/h31-34,36-37,51H,13-30H2,1-12H3,(H,52,55)(H,56,57)/t32-,33+,34-,36+,37+,46-,47+,48+,49-,50-/m1/s1.

What are the key properties of cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 836.21 g/mol, XLogP of 8.22, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-5a,5b,8,8,11a,11b-hexamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 130199472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).