cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-(quinoxaline-6-carbonylamino)propanoyl]amino]-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

C50H68N4O7 — CID 142285496

IUPACcis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-(quinoxaline-6-carbonylamino)propanoyl]amino]-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=C2C3CC[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(NC(=O)C(C)(C)NC(=O)c2ccc3nccnc3c2)CC1=O
InChIInChI=1S/C50H68N4O7/c1-27(2)38-34(55)26-50(54-43(60)46(7,8)53-40(56)28-12-14-32-33(24-28)52-23-22-51-32)21-20-48(10)29(39(38)50)13-15-36-47(9)18-17-37(45(5,6)35(47)16-19-49(36,48)11)61-42(59)31-25-30(41(57)58)44(31,3)4/h12,14,22-24,27,29-31,35-37H,13,15-21,25-26H2,1-11H3,(H,53,56)(H,54,60)(H,57,58)/t29?,30-,31+,35-,36+,37-,47-,48+,49+,50+/m0/s1
InChIKeyTWDKZCGJENLWEI-RLPWOUSNSA-N
MW837.12 g/mol
LogP8.65
Rot. Bonds8

About cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-(quinoxaline-6-carbonylamino)propanoyl]amino]-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)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-(quinoxaline-6-carbonylamino)propanoyl]amino]-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 142285496) has the molecular formula C50H68N4O7 and a molecular weight of 837.12 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-(quinoxaline-6-carbonylamino)propanoyl]amino]-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)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-(quinoxaline-6-carbonylamino)propanoyl]amino]-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 CID142285496
Molecular FormulaC50H68N4O7
Molecular Weight837.12 g/mol
Exact Mass836.51
IUPAC Namecis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-(quinoxaline-6-carbonylamino)propanoyl]amino]-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=C2C3CC[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(NC(=O)C(C)(C)NC(=O)c2ccc3nccnc3c2)CC1=O
InChIInChI=1S/C50H68N4O7/c1-27(2)38-34(55)26-50(54-43(60)46(7,8)53-40(56)28-12-14-32-33(24-28)52-23-22-51-32)21-20-48(10)29(39(38)50)13-15-36-47(9)18-17-37(45(5,6)35(47)16-19-49(36,48)11)61-42(59)31-25-30(41(57)58)44(31,3)4/h12,14,22-24,27,29-31,35-37H,13,15-21,25-26H2,1-11H3,(H,53,56)(H,54,60)(H,57,58)/t29?,30-,31+,35-,36+,37-,47-,48+,49+,50+/m0/s1
InChIKeyTWDKZCGJENLWEI-RLPWOUSNSA-N
XLogP8.65
TPSA164.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.12
LogP ≤ 58.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-(quinoxaline-6-carbonylamino)propanoyl]amino]-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)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-(quinoxaline-6-carbonylamino)propanoyl]amino]-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)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-(quinoxaline-6-carbonylamino)propanoyl]amino]-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 142285496) is cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-(quinoxaline-6-carbonylamino)propanoyl]amino]-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)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-(quinoxaline-6-carbonylamino)propanoyl]amino]-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)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-(quinoxaline-6-carbonylamino)propanoyl]amino]-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=C2C3CC[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(NC(=O)C(C)(C)NC(=O)c2ccc3nccnc3c2)CC1=O.
What is the InChIKey of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-(quinoxaline-6-carbonylamino)propanoyl]amino]-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 TWDKZCGJENLWEI-RLPWOUSNSA-N. The full InChI is InChI=1S/C50H68N4O7/c1-27(2)38-34(55)26-50(54-43(60)46(7,8)53-40(56)28-12-14-32-33(24-28)52-23-22-51-32)21-20-48(10)29(39(38)50)13-15-36-47(9)18-17-37(45(5,6)35(47)16-19-49(36,48)11)61-42(59)31-25-30(41(57)58)44(31,3)4/h12,14,22-24,27,29-31,35-37H,13,15-21,25-26H2,1-11H3,(H,53,56)(H,54,60)(H,57,58)/t29?,30-,31+,35-,36+,37-,47-,48+,49+,50+/m0/s1.
What are the key properties of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-(quinoxaline-6-carbonylamino)propanoyl]amino]-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)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-(quinoxaline-6-carbonylamino)propanoyl]amino]-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 837.12 g/mol, XLogP of 8.65, 8 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,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-(quinoxaline-6-carbonylamino)propanoyl]amino]-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 142285496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).