(4R,7S,8S,11R,12R,15S,16R,23S,24S,27R,28R,31S,32R,35S)-12,16,23,27-tetramethyl-11,28-bis[(2R)-6-methylheptan-2-yl]-2,20-diazanonacyclo[19.15.0.03,19.04,16.07,15.08,12.023,35.024,32.027,31]hexatriaconta-1,3(19),20-triene

C54H88N2 — CID 100933299

IUPAC(4R,7S,8S,11R,12R,15S,16R,23S,24S,27R,28R,31S,32R,35S)-12,16,23,27-tetramethyl-11,28-bis[(2R)-6-methylheptan-2-yl]-2,20-diazanonacyclo[19.15.0.03,19.04,16.07,15.08,12.023,35.024,32.027,31]hexatriaconta-1,3(19),20-triene
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6c(nc5C[C@]4(C)[C@H]3CC[C@]12C)CC[C@@]1(C)[C@H]6CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]21
InChIInChI=1S/C54H88N2/c1-33(2)13-11-15-35(5)40-22-24-43-39-19-20-46-50-47(27-30-53(46,9)44(39)25-28-51(40,43)7)55-49-32-54(10)37(31-48(49)56-50)17-18-38-42-23-21-41(36(6)16-12-14-34(3)4)52(42,8)29-26-45(38)54/h33-46H,11-32H2,1-10H3/t35-,36-,37+,38+,39+,40-,41-,42+,43+,44+,45+,46+,51-,52-,53-,54+/m1/s1
InChIKeyKSPIREISDLOEOJ-FLQLQGNNSA-N
MW765.31 g/mol
LogP14.86
Rot. Bonds10

About (4R,7S,8S,11R,12R,15S,16R,23S,24S,27R,28R,31S,32R,35S)-12,16,23,27-tetramethyl-11,28-bis[(2R)-6-methylheptan-2-yl]-2,20-diazanonacyclo[19.15.0.03,19.04,16.07,15.08,12.023,35.024,32.027,31]hexatriaconta-1,3(19),20-triene

(4R,7S,8S,11R,12R,15S,16R,23S,24S,27R,28R,31S,32R,35S)-12,16,23,27-tetramethyl-11,28-bis[(2R)-6-methylheptan-2-yl]-2,20-diazanonacyclo[19.15.0.03,19.04,16.07,15.08,12.023,35.024,32.027,31]hexatriaconta-1,3(19),20-triene (PubChem CID 100933299) has the molecular formula C54H88N2 and a molecular weight of 765.31 g/mol. Its IUPAC name is (4R,7S,8S,11R,12R,15S,16R,23S,24S,27R,28R,31S,32R,35S)-12,16,23,27-tetramethyl-11,28-bis[(2R)-6-methylheptan-2-yl]-2,20-diazanonacyclo[19.15.0.03,19.04,16.07,15.08,12.023,35.024,32.027,31]hexatriaconta-1,3(19),20-triene.

Molecular Properties

Compound Name(4R,7S,8S,11R,12R,15S,16R,23S,24S,27R,28R,31S,32R,35S)-12,16,23,27-tetramethyl-11,28-bis[(2R)-6-methylheptan-2-yl]-2,20-diazanonacyclo[19.15.0.03,19.04,16.07,15.08,12.023,35.024,32.027,31]hexatriaconta-1,3(19),20-triene
PubChem CID100933299
Molecular FormulaC54H88N2
Molecular Weight765.31 g/mol
Exact Mass764.69
IUPAC Name(4R,7S,8S,11R,12R,15S,16R,23S,24S,27R,28R,31S,32R,35S)-12,16,23,27-tetramethyl-11,28-bis[(2R)-6-methylheptan-2-yl]-2,20-diazanonacyclo[19.15.0.03,19.04,16.07,15.08,12.023,35.024,32.027,31]hexatriaconta-1,3(19),20-triene
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6c(nc5C[C@]4(C)[C@H]3CC[C@]12C)CC[C@@]1(C)[C@H]6CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]21
InChIInChI=1S/C54H88N2/c1-33(2)13-11-15-35(5)40-22-24-43-39-19-20-46-50-47(27-30-53(46,9)44(39)25-28-51(40,43)7)55-49-32-54(10)37(31-48(49)56-50)17-18-38-42-23-21-41(36(6)16-12-14-34(3)4)52(42,8)29-26-45(38)54/h33-46H,11-32H2,1-10H3/t35-,36-,37+,38+,39+,40-,41-,42+,43+,44+,45+,46+,51-,52-,53-,54+/m1/s1
InChIKeyKSPIREISDLOEOJ-FLQLQGNNSA-N
XLogP14.86
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.31
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4R,7S,8S,11R,12R,15S,16R,23S,24S,27R,28R,31S,32R,35S)-12,16,23,27-tetramethyl-11,28-bis[(2R)-6-methylheptan-2-yl]-2,20-diazanonacyclo[19.15.0.03,19.04,16.07,15.08,12.023,35.024,32.027,31]hexatriaconta-1,3(19),20-triene with MolForge

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Related Compounds

6,7-dichloro-14,18-dimethyl-19-(6-methylheptan-2-yl)-3,10-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-2,4,6,8,10-pentaene
CID 622247
(9S,10S,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 135022242
(5S,10R,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 16758054
(1R,2S,10S,13S,14R,17S,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-5-oxido-6-oxa-7-aza-5-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene
CID 93232963
1,5,19-trimethyl-6-(6-methylheptan-2-yl)-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene
CID 634847
2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]acetaldehyde
CID 71399249
(2Z)-2-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]acetaldehyde
CID 164511273
(1R,2S,8S,11S,12S,15S,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane-4,6-dione
CID 98520062
(NE)-N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 6154185
2-[(5S,8S,9R,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]propanedinitrile
CID 11914978
(2R,5S,8R,9S,10S,13R,14S,17R)-2-hydroxy-2,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10409691
(8R,9S,10S,13R,14S,17R)-2,2-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22212696

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8S,11R,12R,15S,16R,23S,24S,27R,28R,31S,32R,35S)-12,16,23,27-tetramethyl-11,28-bis[(2R)-6-methylheptan-2-yl]-2,20-diazanonacyclo[19.15.0.03,19.04,16.07,15.08,12.023,35.024,32.027,31]hexatriaconta-1,3(19),20-triene?
The IUPAC name of (4R,7S,8S,11R,12R,15S,16R,23S,24S,27R,28R,31S,32R,35S)-12,16,23,27-tetramethyl-11,28-bis[(2R)-6-methylheptan-2-yl]-2,20-diazanonacyclo[19.15.0.03,19.04,16.07,15.08,12.023,35.024,32.027,31]hexatriaconta-1,3(19),20-triene (CID 100933299) is (4R,7S,8S,11R,12R,15S,16R,23S,24S,27R,28R,31S,32R,35S)-12,16,23,27-tetramethyl-11,28-bis[(2R)-6-methylheptan-2-yl]-2,20-diazanonacyclo[19.15.0.03,19.04,16.07,15.08,12.023,35.024,32.027,31]hexatriaconta-1,3(19),20-triene.
What is the SMILES notation for (4R,7S,8S,11R,12R,15S,16R,23S,24S,27R,28R,31S,32R,35S)-12,16,23,27-tetramethyl-11,28-bis[(2R)-6-methylheptan-2-yl]-2,20-diazanonacyclo[19.15.0.03,19.04,16.07,15.08,12.023,35.024,32.027,31]hexatriaconta-1,3(19),20-triene?
The canonical SMILES for (4R,7S,8S,11R,12R,15S,16R,23S,24S,27R,28R,31S,32R,35S)-12,16,23,27-tetramethyl-11,28-bis[(2R)-6-methylheptan-2-yl]-2,20-diazanonacyclo[19.15.0.03,19.04,16.07,15.08,12.023,35.024,32.027,31]hexatriaconta-1,3(19),20-triene is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6c(nc5C[C@]4(C)[C@H]3CC[C@]12C)CC[C@@]1(C)[C@H]6CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]21.
What is the InChIKey of (4R,7S,8S,11R,12R,15S,16R,23S,24S,27R,28R,31S,32R,35S)-12,16,23,27-tetramethyl-11,28-bis[(2R)-6-methylheptan-2-yl]-2,20-diazanonacyclo[19.15.0.03,19.04,16.07,15.08,12.023,35.024,32.027,31]hexatriaconta-1,3(19),20-triene?
The InChIKey is KSPIREISDLOEOJ-FLQLQGNNSA-N. The full InChI is InChI=1S/C54H88N2/c1-33(2)13-11-15-35(5)40-22-24-43-39-19-20-46-50-47(27-30-53(46,9)44(39)25-28-51(40,43)7)55-49-32-54(10)37(31-48(49)56-50)17-18-38-42-23-21-41(36(6)16-12-14-34(3)4)52(42,8)29-26-45(38)54/h33-46H,11-32H2,1-10H3/t35-,36-,37+,38+,39+,40-,41-,42+,43+,44+,45+,46+,51-,52-,53-,54+/m1/s1.
What are the key properties of (4R,7S,8S,11R,12R,15S,16R,23S,24S,27R,28R,31S,32R,35S)-12,16,23,27-tetramethyl-11,28-bis[(2R)-6-methylheptan-2-yl]-2,20-diazanonacyclo[19.15.0.03,19.04,16.07,15.08,12.023,35.024,32.027,31]hexatriaconta-1,3(19),20-triene?
(4R,7S,8S,11R,12R,15S,16R,23S,24S,27R,28R,31S,32R,35S)-12,16,23,27-tetramethyl-11,28-bis[(2R)-6-methylheptan-2-yl]-2,20-diazanonacyclo[19.15.0.03,19.04,16.07,15.08,12.023,35.024,32.027,31]hexatriaconta-1,3(19),20-triene has a molecular weight of 765.31 g/mol, XLogP of 14.86, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8S,11R,12R,15S,16R,23S,24S,27R,28R,31S,32R,35S)-12,16,23,27-tetramethyl-11,28-bis[(2R)-6-methylheptan-2-yl]-2,20-diazanonacyclo[19.15.0.03,19.04,16.07,15.08,12.023,35.024,32.027,31]hexatriaconta-1,3(19),20-triene is sourced from PubChem (CID 100933299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).