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

C60H82N4O5 — CID 162665386

IUPAC(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCNC(=O)[C@]12CCC(C)(C)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)C[C@H]2O
InChIInChI=1S/C60H82N4O5/c1-12-62(13-2)38-20-22-43-46(34-38)69-47-35-39(63(14-3)15-4)21-23-44(47)60(43)41-19-17-16-18-40(41)52(67)64(60)33-32-61-53(68)59-31-30-54(5,6)36-45(59)42-24-25-49-56(9)28-27-50(65)55(7,8)48(56)26-29-57(49,10)58(42,11)37-51(59)66/h16-24,34-35,45,48-51,65-66H,12-15,25-33,36-37H2,1-11H3,(H,61,68)/t45-,48+,49-,50+,51-,56+,57-,58-,59-/m1/s1
InChIKeyQENSQOUMKREMQC-PIDVSRFLSA-N
MW939.34 g/mol
LogP11.48
Rot. Bonds10

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

(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide (PubChem CID 162665386) has the molecular formula C60H82N4O5 and a molecular weight of 939.34 g/mol. Its IUPAC name is (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide.

Molecular Properties

Compound Name(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
PubChem CID162665386
Molecular FormulaC60H82N4O5
Molecular Weight939.34 g/mol
Exact Mass938.63
IUPAC Name(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCNC(=O)[C@]12CCC(C)(C)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)C[C@H]2O
InChIInChI=1S/C60H82N4O5/c1-12-62(13-2)38-20-22-43-46(34-38)69-47-35-39(63(14-3)15-4)21-23-44(47)60(43)41-19-17-16-18-40(41)52(67)64(60)33-32-61-53(68)59-31-30-54(5,6)36-45(59)42-24-25-49-56(9)28-27-50(65)55(7,8)48(56)26-29-57(49,10)58(42,11)37-51(59)66/h16-24,34-35,45,48-51,65-66H,12-15,25-33,36-37H2,1-11H3,(H,61,68)/t45-,48+,49-,50+,51-,56+,57-,58-,59-/m1/s1
InChIKeyQENSQOUMKREMQC-PIDVSRFLSA-N
XLogP11.48
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.34
LogP ≤ 511.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
The IUPAC name of (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide (CID 162665386) is (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide.
What is the SMILES notation for (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
The canonical SMILES for (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCNC(=O)[C@]12CCC(C)(C)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)C[C@H]2O.
What is the InChIKey of (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
The InChIKey is QENSQOUMKREMQC-PIDVSRFLSA-N. The full InChI is InChI=1S/C60H82N4O5/c1-12-62(13-2)38-20-22-43-46(34-38)69-47-35-39(63(14-3)15-4)21-23-44(47)60(43)41-19-17-16-18-40(41)52(67)64(60)33-32-61-53(68)59-31-30-54(5,6)36-45(59)42-24-25-49-56(9)28-27-50(65)55(7,8)48(56)26-29-57(49,10)58(42,11)37-51(59)66/h16-24,34-35,45,48-51,65-66H,12-15,25-33,36-37H2,1-11H3,(H,61,68)/t45-,48+,49-,50+,51-,56+,57-,58-,59-/m1/s1.
What are the key properties of (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide has a molecular weight of 939.34 g/mol, XLogP of 11.48, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-N-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide is sourced from PubChem (CID 162665386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).