(3S,4S,7R,8R,11S,12R)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-29-phenyl-28-azaheptacyclo[15.12.0.03,15.04,12.07,11.018,27.019,24]nonacosa-1(17),18(27),19,21,23,25,28-heptaene

C44H55N — CID 122382922

IUPAC(3S,4S,7R,8R,11S,12R)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-29-phenyl-28-azaheptacyclo[15.12.0.03,15.04,12.07,11.018,27.019,24]nonacosa-1(17),18(27),19,21,23,25,28-heptaene
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4Cc5c(c(-c6ccccc6)nc6ccc7ccccc7c56)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C44H55N/c1-28(2)12-11-13-29(3)37-21-22-38-34-20-19-32-26-35-36(27-44(32,5)39(34)24-25-43(37,38)4)42(31-15-7-6-8-16-31)45-40-23-18-30-14-9-10-17-33(30)41(35)40/h6-10,14-18,23,28-29,32,34,37-39H,11-13,19-22,24-27H2,1-5H3/t29-,32?,34+,37-,38+,39+,43-,44+/m1/s1
InChIKeyMOAMCMDOACEOSF-ZGSZSXFESA-N
MW597.93 g/mol
LogP12.09
Rot. Bonds6

About (3S,4S,7R,8R,11S,12R)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-29-phenyl-28-azaheptacyclo[15.12.0.03,15.04,12.07,11.018,27.019,24]nonacosa-1(17),18(27),19,21,23,25,28-heptaene

(3S,4S,7R,8R,11S,12R)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-29-phenyl-28-azaheptacyclo[15.12.0.03,15.04,12.07,11.018,27.019,24]nonacosa-1(17),18(27),19,21,23,25,28-heptaene (PubChem CID 122382922) has the molecular formula C44H55N and a molecular weight of 597.93 g/mol. Its IUPAC name is (3S,4S,7R,8R,11S,12R)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-29-phenyl-28-azaheptacyclo[15.12.0.03,15.04,12.07,11.018,27.019,24]nonacosa-1(17),18(27),19,21,23,25,28-heptaene.

Molecular Properties

Compound Name(3S,4S,7R,8R,11S,12R)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-29-phenyl-28-azaheptacyclo[15.12.0.03,15.04,12.07,11.018,27.019,24]nonacosa-1(17),18(27),19,21,23,25,28-heptaene
PubChem CID122382922
Molecular FormulaC44H55N
Molecular Weight597.93 g/mol
Exact Mass597.43
IUPAC Name(3S,4S,7R,8R,11S,12R)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-29-phenyl-28-azaheptacyclo[15.12.0.03,15.04,12.07,11.018,27.019,24]nonacosa-1(17),18(27),19,21,23,25,28-heptaene
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4Cc5c(c(-c6ccccc6)nc6ccc7ccccc7c56)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C44H55N/c1-28(2)12-11-13-29(3)37-21-22-38-34-20-19-32-26-35-36(27-44(32,5)39(34)24-25-43(37,38)4)42(31-15-7-6-8-16-31)45-40-23-18-30-14-9-10-17-33(30)41(35)40/h6-10,14-18,23,28-29,32,34,37-39H,11-13,19-22,24-27H2,1-5H3/t29-,32?,34+,37-,38+,39+,43-,44+/m1/s1
InChIKeyMOAMCMDOACEOSF-ZGSZSXFESA-N
XLogP12.09
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.93
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (3S,4S,7R,8R,11S,12R)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-29-phenyl-28-azaheptacyclo[15.12.0.03,15.04,12.07,11.018,27.019,24]nonacosa-1(17),18(27),19,21,23,25,28-heptaene with MolForge

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Related Compounds

1,11,22-trimethyl-21-(6-methylheptan-2-yl)hexacyclo[12.11.0.03,12.04,9.017,25.018,22]pentacosa-3(12),4,6,8,10-pentaene
CID 635514
14,18-dimethyl-19-(6-methylheptan-2-yl)-11-nitrohexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene
CID 635737
(2E,10S,13R,17R)-2-benzylidene-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 134836667
(1S,2S,5R,6R,9S,10R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-19-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicos-15(20)-en-17-one
CID 102490450
(1S,2R,5R,6R,9S,10S,13S)-1,5-dimethyl-6-[(2S)-6-methylheptan-2-yl]-20-propan-2-yl-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene
CID 11944784
(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
(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
(1S,2S,5R,6R,9S,10R,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-20-(1,2,4-triazol-1-ylmethyl)-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene
CID 134909108
[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-benzoylbenzoate
CID 10746095
(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
(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
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-phenylquinoline-3-carboxylate
CID 175142573

Frequently Asked Questions

What is the IUPAC name of (3S,4S,7R,8R,11S,12R)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-29-phenyl-28-azaheptacyclo[15.12.0.03,15.04,12.07,11.018,27.019,24]nonacosa-1(17),18(27),19,21,23,25,28-heptaene?
The IUPAC name of (3S,4S,7R,8R,11S,12R)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-29-phenyl-28-azaheptacyclo[15.12.0.03,15.04,12.07,11.018,27.019,24]nonacosa-1(17),18(27),19,21,23,25,28-heptaene (CID 122382922) is (3S,4S,7R,8R,11S,12R)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-29-phenyl-28-azaheptacyclo[15.12.0.03,15.04,12.07,11.018,27.019,24]nonacosa-1(17),18(27),19,21,23,25,28-heptaene.
What is the SMILES notation for (3S,4S,7R,8R,11S,12R)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-29-phenyl-28-azaheptacyclo[15.12.0.03,15.04,12.07,11.018,27.019,24]nonacosa-1(17),18(27),19,21,23,25,28-heptaene?
The canonical SMILES for (3S,4S,7R,8R,11S,12R)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-29-phenyl-28-azaheptacyclo[15.12.0.03,15.04,12.07,11.018,27.019,24]nonacosa-1(17),18(27),19,21,23,25,28-heptaene is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4Cc5c(c(-c6ccccc6)nc6ccc7ccccc7c56)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,4S,7R,8R,11S,12R)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-29-phenyl-28-azaheptacyclo[15.12.0.03,15.04,12.07,11.018,27.019,24]nonacosa-1(17),18(27),19,21,23,25,28-heptaene?
The InChIKey is MOAMCMDOACEOSF-ZGSZSXFESA-N. The full InChI is InChI=1S/C44H55N/c1-28(2)12-11-13-29(3)37-21-22-38-34-20-19-32-26-35-36(27-44(32,5)39(34)24-25-43(37,38)4)42(31-15-7-6-8-16-31)45-40-23-18-30-14-9-10-17-33(30)41(35)40/h6-10,14-18,23,28-29,32,34,37-39H,11-13,19-22,24-27H2,1-5H3/t29-,32?,34+,37-,38+,39+,43-,44+/m1/s1.
What are the key properties of (3S,4S,7R,8R,11S,12R)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-29-phenyl-28-azaheptacyclo[15.12.0.03,15.04,12.07,11.018,27.019,24]nonacosa-1(17),18(27),19,21,23,25,28-heptaene?
(3S,4S,7R,8R,11S,12R)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-29-phenyl-28-azaheptacyclo[15.12.0.03,15.04,12.07,11.018,27.019,24]nonacosa-1(17),18(27),19,21,23,25,28-heptaene has a molecular weight of 597.93 g/mol, XLogP of 12.09, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,7R,8R,11S,12R)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-29-phenyl-28-azaheptacyclo[15.12.0.03,15.04,12.07,11.018,27.019,24]nonacosa-1(17),18(27),19,21,23,25,28-heptaene is sourced from PubChem (CID 122382922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).