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

C51H75ClN2O7 — CID 145344912

IUPACcis-(1R,3S)-3-[[(5aR,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[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@]5(C)CC[C@@]4(C)[C@]3(C)CCC2([C@@H](O)CN(CCN(C)C)C(=O)c2ccccc2Cl)CC1=O
InChIInChI=1S/C51H75ClN2O7/c1-30(2)40-36(55)28-51(38(56)29-54(26-25-53(11)12)42(57)31-15-13-14-16-35(31)52)24-22-47(7)32(41(40)51)17-18-37-48(47,8)21-23-50(10)46(5,6)39(19-20-49(37,50)9)61-44(60)34-27-33(43(58)59)45(34,3)4/h13-16,30,32-34,37-39,56H,17-29H2,1-12H3,(H,58,59)/t32-,33+,34-,37+,38+,39+,47-,48-,49-,50+,51?/m1/s1
InChIKeyJKOPHPAYINAQPK-IZTHYLJISA-N
MW863.62 g/mol
LogP9.73
Rot. Bonds11

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

cis-(1R,3S)-3-[[(5aR,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 145344912) has the molecular formula C51H75ClN2O7 and a molecular weight of 863.62 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(5aR,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[(5aR,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID145344912
Molecular FormulaC51H75ClN2O7
Molecular Weight863.62 g/mol
Exact Mass862.53
IUPAC Namecis-(1R,3S)-3-[[(5aR,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[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@]5(C)CC[C@@]4(C)[C@]3(C)CCC2([C@@H](O)CN(CCN(C)C)C(=O)c2ccccc2Cl)CC1=O
InChIInChI=1S/C51H75ClN2O7/c1-30(2)40-36(55)28-51(38(56)29-54(26-25-53(11)12)42(57)31-15-13-14-16-35(31)52)24-22-47(7)32(41(40)51)17-18-37-48(47,8)21-23-50(10)46(5,6)39(19-20-49(37,50)9)61-44(60)34-27-33(43(58)59)45(34,3)4/h13-16,30,32-34,37-39,56H,17-29H2,1-12H3,(H,58,59)/t32-,33+,34-,37+,38+,39+,47-,48-,49-,50+,51?/m1/s1
InChIKeyJKOPHPAYINAQPK-IZTHYLJISA-N
XLogP9.73
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.62
LogP ≤ 59.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze cis-(1R,3S)-3-[[(5aR,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[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-[[(5aR,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[(5aR,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 145344912) is cis-(1R,3S)-3-[[(5aR,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,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-[[(5aR,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[(5aR,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[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@]5(C)CC[C@@]4(C)[C@]3(C)CCC2([C@@H](O)CN(CCN(C)C)C(=O)c2ccccc2Cl)CC1=O.
What is the InChIKey of cis-(1R,3S)-3-[[(5aR,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is JKOPHPAYINAQPK-IZTHYLJISA-N. The full InChI is InChI=1S/C51H75ClN2O7/c1-30(2)40-36(55)28-51(38(56)29-54(26-25-53(11)12)42(57)31-15-13-14-16-35(31)52)24-22-47(7)32(41(40)51)17-18-37-48(47,8)21-23-50(10)46(5,6)39(19-20-49(37,50)9)61-44(60)34-27-33(43(58)59)45(34,3)4/h13-16,30,32-34,37-39,56H,17-29H2,1-12H3,(H,58,59)/t32-,33+,34-,37+,38+,39+,47-,48-,49-,50+,51?/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[(5aR,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
cis-(1R,3S)-3-[[(5aR,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 863.62 g/mol, XLogP of 9.73, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[(5aR,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 145344912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).