N-[2-[(1'S,2'R,3R,3aS,5'S,6S,7aR,11'R,12'S)-5'-hydroxy-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-hexacyclo[9.8.0.02,7.07,9.012,18.016,18]nonadecane]-4-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide

C46H69N3O4 — CID 11686330

IUPACN-[2-[(1'S,2'R,3R,3aS,5'S,6S,7aR,11'R,12'S)-5'-hydroxy-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-hexacyclo[9.8.0.02,7.07,9.012,18.016,18]nonadecane]-4-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide
SMILESC[C@H]1C[C@H]2OC3(CC[C@H]4[C@@H]5CC6CC67C[C@@H](O)CC[C@]7(C)[C@H]5CC45CC53C)[C@H](C)[C@@H]2N(CCNC(=O)CCCCCNC(=O)CCc2ccccc2)C1
InChIInChI=1S/C46H69N3O4/c1-30-23-38-41(49(28-30)22-21-48-39(51)13-9-6-10-20-47-40(52)15-14-32-11-7-5-8-12-32)31(2)46(53-38)19-17-36-35-24-33-25-44(33)26-34(50)16-18-42(44,3)37(35)27-45(36)29-43(45,46)4/h5,7-8,11-12,30-31,33-38,41,50H,6,9-10,13-29H2,1-4H3,(H,47,52)(H,48,51)/t30-,31+,33?,34-,35-,36-,37-,38+,41-,42+,43?,44?,45?,46?/m0/s1
InChIKeyOELUFLOKMXJICF-YSYHNUAGSA-N
MW728.07 g/mol
LogP7.30
Rot. Bonds12

About N-[2-[(1'S,2'R,3R,3aS,5'S,6S,7aR,11'R,12'S)-5'-hydroxy-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-hexacyclo[9.8.0.02,7.07,9.012,18.016,18]nonadecane]-4-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide

N-[2-[(1'S,2'R,3R,3aS,5'S,6S,7aR,11'R,12'S)-5'-hydroxy-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-hexacyclo[9.8.0.02,7.07,9.012,18.016,18]nonadecane]-4-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide (PubChem CID 11686330) has the molecular formula C46H69N3O4 and a molecular weight of 728.07 g/mol. Its IUPAC name is N-[2-[(1'S,2'R,3R,3aS,5'S,6S,7aR,11'R,12'S)-5'-hydroxy-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-hexacyclo[9.8.0.02,7.07,9.012,18.016,18]nonadecane]-4-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide.

Molecular Properties

Compound NameN-[2-[(1'S,2'R,3R,3aS,5'S,6S,7aR,11'R,12'S)-5'-hydroxy-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-hexacyclo[9.8.0.02,7.07,9.012,18.016,18]nonadecane]-4-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide
PubChem CID11686330
Molecular FormulaC46H69N3O4
Molecular Weight728.07 g/mol
Exact Mass727.53
IUPAC NameN-[2-[(1'S,2'R,3R,3aS,5'S,6S,7aR,11'R,12'S)-5'-hydroxy-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-hexacyclo[9.8.0.02,7.07,9.012,18.016,18]nonadecane]-4-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide
SMILESC[C@H]1C[C@H]2OC3(CC[C@H]4[C@@H]5CC6CC67C[C@@H](O)CC[C@]7(C)[C@H]5CC45CC53C)[C@H](C)[C@@H]2N(CCNC(=O)CCCCCNC(=O)CCc2ccccc2)C1
InChIInChI=1S/C46H69N3O4/c1-30-23-38-41(49(28-30)22-21-48-39(51)13-9-6-10-20-47-40(52)15-14-32-11-7-5-8-12-32)31(2)46(53-38)19-17-36-35-24-33-25-44(33)26-34(50)16-18-42(44,3)37(35)27-45(36)29-43(45,46)4/h5,7-8,11-12,30-31,33-38,41,50H,6,9-10,13-29H2,1-4H3,(H,47,52)(H,48,51)/t30-,31+,33?,34-,35-,36-,37-,38+,41-,42+,43?,44?,45?,46?/m0/s1
InChIKeyOELUFLOKMXJICF-YSYHNUAGSA-N
XLogP7.30
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.07
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[(1'S,2'R,3R,3aS,5'S,6S,7aR,11'R,12'S)-5'-hydroxy-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-hexacyclo[9.8.0.02,7.07,9.012,18.016,18]nonadecane]-4-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1'S,2'R,3R,3aS,5'S,6S,7aR,11'R,12'S)-5'-hydroxy-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-hexacyclo[9.8.0.02,7.07,9.012,18.016,18]nonadecane]-4-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide?
The IUPAC name of N-[2-[(1'S,2'R,3R,3aS,5'S,6S,7aR,11'R,12'S)-5'-hydroxy-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-hexacyclo[9.8.0.02,7.07,9.012,18.016,18]nonadecane]-4-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide (CID 11686330) is N-[2-[(1'S,2'R,3R,3aS,5'S,6S,7aR,11'R,12'S)-5'-hydroxy-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-hexacyclo[9.8.0.02,7.07,9.012,18.016,18]nonadecane]-4-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide.
What is the SMILES notation for N-[2-[(1'S,2'R,3R,3aS,5'S,6S,7aR,11'R,12'S)-5'-hydroxy-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-hexacyclo[9.8.0.02,7.07,9.012,18.016,18]nonadecane]-4-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide?
The canonical SMILES for N-[2-[(1'S,2'R,3R,3aS,5'S,6S,7aR,11'R,12'S)-5'-hydroxy-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-hexacyclo[9.8.0.02,7.07,9.012,18.016,18]nonadecane]-4-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide is C[C@H]1C[C@H]2OC3(CC[C@H]4[C@@H]5CC6CC67C[C@@H](O)CC[C@]7(C)[C@H]5CC45CC53C)[C@H](C)[C@@H]2N(CCNC(=O)CCCCCNC(=O)CCc2ccccc2)C1.
What is the InChIKey of N-[2-[(1'S,2'R,3R,3aS,5'S,6S,7aR,11'R,12'S)-5'-hydroxy-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-hexacyclo[9.8.0.02,7.07,9.012,18.016,18]nonadecane]-4-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide?
The InChIKey is OELUFLOKMXJICF-YSYHNUAGSA-N. The full InChI is InChI=1S/C46H69N3O4/c1-30-23-38-41(49(28-30)22-21-48-39(51)13-9-6-10-20-47-40(52)15-14-32-11-7-5-8-12-32)31(2)46(53-38)19-17-36-35-24-33-25-44(33)26-34(50)16-18-42(44,3)37(35)27-45(36)29-43(45,46)4/h5,7-8,11-12,30-31,33-38,41,50H,6,9-10,13-29H2,1-4H3,(H,47,52)(H,48,51)/t30-,31+,33?,34-,35-,36-,37-,38+,41-,42+,43?,44?,45?,46?/m0/s1.
What are the key properties of N-[2-[(1'S,2'R,3R,3aS,5'S,6S,7aR,11'R,12'S)-5'-hydroxy-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-hexacyclo[9.8.0.02,7.07,9.012,18.016,18]nonadecane]-4-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide?
N-[2-[(1'S,2'R,3R,3aS,5'S,6S,7aR,11'R,12'S)-5'-hydroxy-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-hexacyclo[9.8.0.02,7.07,9.012,18.016,18]nonadecane]-4-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide has a molecular weight of 728.07 g/mol, XLogP of 7.30, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1'S,2'R,3R,3aS,5'S,6S,7aR,11'R,12'S)-5'-hydroxy-2',3,6,16'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-hexacyclo[9.8.0.02,7.07,9.012,18.016,18]nonadecane]-4-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide is sourced from PubChem (CID 11686330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).