cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]-2-oxoethyl]-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

C49H77N3O8 — CID 134814937

About cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]-2-oxoethyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]-2-oxoethyl]-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 134814937) has the molecular formula C49H77N3O8 and a molecular weight of 836.17 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]-2-oxoethyl]-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 Name: cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]-2-oxoethyl]-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: 134814937
• Molecular Formula: C49H77N3O8
• Molecular Weight: 836.17 g/mol
• Exact Mass: 835.57
• IUPAC Name: cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]-2-oxoethyl]-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
• SMILES: 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(CC(=O)NCC(C)(C)NC(=O)CN2CCOCC2)CC1=O
• InChI: InChI=1S/C49H77N3O8/c1-29(2)39-33(53)25-49(26-37(54)50-28-43(3,4)51-38(55)27-52-20-22-59-23-21-52)19-18-47(10)30(40(39)49)12-13-35-46(9)16-15-36(45(7,8)34(46)14-17-48(35,47)11)60-42(58)32-24-31(41(56)57)44(32,5)6/h29-32,34-36H,12-28H2,1-11H3,(H,50,54)(H,51,55)(H,56,57)/t30-,31+,32-,34+,35-,36+,46+,47-,48-,49+/m1/s1
• InChIKey: QVSZGXBWWQUKJC-ZYCIFRPSSA-N
• XLogP: 7.36
• TPSA: 151.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.17
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]-2-oxoethyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]-2-oxoethyl]-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 134814937) is cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]-2-oxoethyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]-2-oxoethyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]-2-oxoethyl]-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(CC(=O)NCC(C)(C)NC(=O)CN2CCOCC2)CC1=O.

What is the InChIKey of cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]-2-oxoethyl]-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 QVSZGXBWWQUKJC-ZYCIFRPSSA-N. The full InChI is InChI=1S/C49H77N3O8/c1-29(2)39-33(53)25-49(26-37(54)50-28-43(3,4)51-38(55)27-52-20-22-59-23-21-52)19-18-47(10)30(40(39)49)12-13-35-46(9)16-15-36(45(7,8)34(46)14-17-48(35,47)11)60-42(58)32-24-31(41(56)57)44(32,5)6/h29-32,34-36H,12-28H2,1-11H3,(H,50,54)(H,51,55)(H,56,57)/t30-,31+,32-,34+,35-,36+,46+,47-,48-,49+/m1/s1.

What are the key properties of cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]-2-oxoethyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]-2-oxoethyl]-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 836.17 g/mol, XLogP of 7.36, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-[(2-morpholin-4-ylacetyl)amino]propyl]amino]-2-oxoethyl]-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 134814937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).