trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclohexanecarbonyl]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] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate

C52H74N2O7 — CID 149024765

IUPACtrans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclohexanecarbonyl]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] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate
SMILESCc1ccc(C(=O)CC2(C(=O)N[C@@]34CC[C@]5(C)[C@H](CC[C@@H]6[C@@]7(C)CC[C@H](OC(=O)[C@H]8C[C@@H](OC=O)C8(C)C)C(C)(C)[C@@H]7CC[C@]65C)C3=C(C(C)C)C(=O)C4)CCCCC2)cn1
InChIInChI=1S/C52H74N2O7/c1-31(2)42-37(57)28-52(54-45(59)51(20-12-11-13-21-51)27-36(56)33-15-14-32(3)53-29-33)25-24-49(9)34(43(42)52)16-17-39-48(8)22-19-40(47(6,7)38(48)18-23-50(39,49)10)61-44(58)35-26-41(60-30-55)46(35,4)5/h14-15,29-31,34-35,38-41H,11-13,16-28H2,1-10H3,(H,54,59)/t34-,35-,38+,39-,40+,41-,48+,49-,50-,52-/m1/s1
InChIKeyQEEFNUKTMSOAKR-CAJIJRMWSA-N
MW839.17 g/mol
LogP10.26
Rot. Bonds10

About trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclohexanecarbonyl]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] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate

trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclohexanecarbonyl]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] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate (PubChem CID 149024765) has the molecular formula C52H74N2O7 and a molecular weight of 839.17 g/mol. Its IUPAC name is trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclohexanecarbonyl]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] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclohexanecarbonyl]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] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate
PubChem CID149024765
Molecular FormulaC52H74N2O7
Molecular Weight839.17 g/mol
Exact Mass838.55
IUPAC Nametrans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclohexanecarbonyl]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] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate
SMILESCc1ccc(C(=O)CC2(C(=O)N[C@@]34CC[C@]5(C)[C@H](CC[C@@H]6[C@@]7(C)CC[C@H](OC(=O)[C@H]8C[C@@H](OC=O)C8(C)C)C(C)(C)[C@@H]7CC[C@]65C)C3=C(C(C)C)C(=O)C4)CCCCC2)cn1
InChIInChI=1S/C52H74N2O7/c1-31(2)42-37(57)28-52(54-45(59)51(20-12-11-13-21-51)27-36(56)33-15-14-32(3)53-29-33)25-24-49(9)34(43(42)52)16-17-39-48(8)22-19-40(47(6,7)38(48)18-23-50(39,49)10)61-44(58)35-26-41(60-30-55)46(35,4)5/h14-15,29-31,34-35,38-41H,11-13,16-28H2,1-10H3,(H,54,59)/t34-,35-,38+,39-,40+,41-,48+,49-,50-,52-/m1/s1
InChIKeyQEEFNUKTMSOAKR-CAJIJRMWSA-N
XLogP10.26
TPSA128.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.17
LogP ≤ 510.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclohexanecarbonyl]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] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclohexanecarbonyl]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] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate?
The IUPAC name of trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclohexanecarbonyl]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] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate (CID 149024765) is trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclohexanecarbonyl]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] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate.
What is the SMILES notation for trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclohexanecarbonyl]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] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate?
The canonical SMILES for trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclohexanecarbonyl]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] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate is Cc1ccc(C(=O)CC2(C(=O)N[C@@]34CC[C@]5(C)[C@H](CC[C@@H]6[C@@]7(C)CC[C@H](OC(=O)[C@H]8C[C@@H](OC=O)C8(C)C)C(C)(C)[C@@H]7CC[C@]65C)C3=C(C(C)C)C(=O)C4)CCCCC2)cn1.
What is the InChIKey of trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclohexanecarbonyl]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] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate?
The InChIKey is QEEFNUKTMSOAKR-CAJIJRMWSA-N. The full InChI is InChI=1S/C52H74N2O7/c1-31(2)42-37(57)28-52(54-45(59)51(20-12-11-13-21-51)27-36(56)33-15-14-32(3)53-29-33)25-24-49(9)34(43(42)52)16-17-39-48(8)22-19-40(47(6,7)38(48)18-23-50(39,49)10)61-44(58)35-26-41(60-30-55)46(35,4)5/h14-15,29-31,34-35,38-41H,11-13,16-28H2,1-10H3,(H,54,59)/t34-,35-,38+,39-,40+,41-,48+,49-,50-,52-/m1/s1.
What are the key properties of trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclohexanecarbonyl]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] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate?
trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclohexanecarbonyl]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] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate has a molecular weight of 839.17 g/mol, XLogP of 10.26, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[2-(6-methyl-3-pyridinyl)-2-oxoethyl]cyclohexanecarbonyl]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] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate is sourced from PubChem (CID 149024765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).