(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide

C60H82N4O4 — CID 162668090

IUPAC(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCNC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C60H82N4O4/c1-12-62(13-2)40-20-22-44-47(36-40)68-48-37-41(63(14-3)15-4)21-23-45(48)60(44)43-19-17-16-18-42(43)53(66)64(60)35-34-61-54(67)59-31-26-38(5)39(6)52(59)46-24-25-50-56(9)29-28-51(65)55(7,8)49(56)27-30-58(50,11)57(46,10)32-33-59/h16-24,36-39,49-52,65H,12-15,25-35H2,1-11H3,(H,61,67)/t38-,39+,49+,50-,51+,52-,56+,57-,58-,59+/m1/s1
InChIKeyMFUHOHBAWISZPH-KWIRGLATSA-N
MW923.34 g/mol
LogP12.37
Rot. Bonds10

About (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide

(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide (PubChem CID 162668090) has the molecular formula C60H82N4O4 and a molecular weight of 923.34 g/mol. Its IUPAC name is (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide.

Molecular Properties

Compound Name(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide
PubChem CID162668090
Molecular FormulaC60H82N4O4
Molecular Weight923.34 g/mol
Exact Mass922.63
IUPAC Name(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCNC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C60H82N4O4/c1-12-62(13-2)40-20-22-44-47(36-40)68-48-37-41(63(14-3)15-4)21-23-45(48)60(44)43-19-17-16-18-42(43)53(66)64(60)35-34-61-54(67)59-31-26-38(5)39(6)52(59)46-24-25-50-56(9)29-28-51(65)55(7,8)49(56)27-30-58(50,11)57(46,10)32-33-59/h16-24,36-39,49-52,65H,12-15,25-35H2,1-11H3,(H,61,67)/t38-,39+,49+,50-,51+,52-,56+,57-,58-,59+/m1/s1
InChIKeyMFUHOHBAWISZPH-KWIRGLATSA-N
XLogP12.37
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.34
LogP ≤ 512.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide?
The IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide (CID 162668090) is (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide.
What is the SMILES notation for (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide?
The canonical SMILES for (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCNC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide?
The InChIKey is MFUHOHBAWISZPH-KWIRGLATSA-N. The full InChI is InChI=1S/C60H82N4O4/c1-12-62(13-2)40-20-22-44-47(36-40)68-48-37-41(63(14-3)15-4)21-23-45(48)60(44)43-19-17-16-18-42(43)53(66)64(60)35-34-61-54(67)59-31-26-38(5)39(6)52(59)46-24-25-50-56(9)29-28-51(65)55(7,8)49(56)27-30-58(50,11)57(46,10)32-33-59/h16-24,36-39,49-52,65H,12-15,25-35H2,1-11H3,(H,61,67)/t38-,39+,49+,50-,51+,52-,56+,57-,58-,59+/m1/s1.
What are the key properties of (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide?
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide has a molecular weight of 923.34 g/mol, XLogP of 12.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide is sourced from PubChem (CID 162668090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).