9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[5-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide

C44H57N7O3 — CID 71058055

IUPAC9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[5-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
SMILESCC1(C)C(O)CCC2(C)C1CCC1(C)C3CCC4(C(=O)NCCc5cccc(-c6nnc(Cc7cccc(-c8nn[nH]n8)c7)o6)c5)CCCC4C3CCC12
InChIInChI=1S/C44H57N7O3/c1-41(2)34-16-20-42(3)32-15-22-44(19-7-12-33(44)31(32)13-14-35(42)43(34,4)21-17-36(41)52)40(53)45-23-18-27-8-5-11-30(24-27)39-49-46-37(54-39)26-28-9-6-10-29(25-28)38-47-50-51-48-38/h5-6,8-11,24-25,31-36,52H,7,12-23,26H2,1-4H3,(H,45,53)(H,47,48,50,51)
InChIKeyMLDZNQSGIWISBN-UHFFFAOYSA-N
MW731.99 g/mol
LogP7.99
Rot. Bonds8

About 9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[5-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide

9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[5-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide (PubChem CID 71058055) has the molecular formula C44H57N7O3 and a molecular weight of 731.99 g/mol. Its IUPAC name is 9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[5-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide.

Molecular Properties

Compound Name9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[5-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
PubChem CID71058055
Molecular FormulaC44H57N7O3
Molecular Weight731.99 g/mol
Exact Mass731.45
IUPAC Name9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[5-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
SMILESCC1(C)C(O)CCC2(C)C1CCC1(C)C3CCC4(C(=O)NCCc5cccc(-c6nnc(Cc7cccc(-c8nn[nH]n8)c7)o6)c5)CCCC4C3CCC12
InChIInChI=1S/C44H57N7O3/c1-41(2)34-16-20-42(3)32-15-22-44(19-7-12-33(44)31(32)13-14-35(42)43(34,4)21-17-36(41)52)40(53)45-23-18-27-8-5-11-30(24-27)39-49-46-37(54-39)26-28-9-6-10-29(25-28)38-47-50-51-48-38/h5-6,8-11,24-25,31-36,52H,7,12-23,26H2,1-4H3,(H,45,53)(H,47,48,50,51)
InChIKeyMLDZNQSGIWISBN-UHFFFAOYSA-N
XLogP7.99
TPSA142.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.99
LogP ≤ 57.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[5-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[5-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?
The IUPAC name of 9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[5-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide (CID 71058055) is 9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[5-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide.
What is the SMILES notation for 9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[5-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?
The canonical SMILES for 9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[5-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide is CC1(C)C(O)CCC2(C)C1CCC1(C)C3CCC4(C(=O)NCCc5cccc(-c6nnc(Cc7cccc(-c8nn[nH]n8)c7)o6)c5)CCCC4C3CCC12.
What is the InChIKey of 9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[5-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?
The InChIKey is MLDZNQSGIWISBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57N7O3/c1-41(2)34-16-20-42(3)32-15-22-44(19-7-12-33(44)31(32)13-14-35(42)43(34,4)21-17-36(41)52)40(53)45-23-18-27-8-5-11-30(24-27)39-49-46-37(54-39)26-28-9-6-10-29(25-28)38-47-50-51-48-38/h5-6,8-11,24-25,31-36,52H,7,12-23,26H2,1-4H3,(H,45,53)(H,47,48,50,51).
What are the key properties of 9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[5-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?
9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[5-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide has a molecular weight of 731.99 g/mol, XLogP of 7.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[5-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide is sourced from PubChem (CID 71058055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).