(12S,14R)-6-[tert-butyl(methyl)amino]-15-[1-[tert-butyl(methyl)amino]ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane

C38H74N2O — CID 145053621

IUPAC(12S,14R)-6-[tert-butyl(methyl)amino]-15-[1-[tert-butyl(methyl)amino]ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane
SMILESCC.CC.CC(C1[C@H](O)C[C@@]2(C)C3CCC4C(C)(C)C(N(C)C(C)(C)C)CCC45CC35CCC12C)N(C)C(C)(C)C
InChIInChI=1S/C34H62N2O.2C2H6/c1-22(35(12)28(2,3)4)27-23(37)20-32(11)25-15-14-24-30(8,9)26(36(13)29(5,6)7)16-17-33(24)21-34(25,33)19-18-31(27,32)10;2*1-2/h22-27,37H,14-21H2,1-13H3;2*1-2H3/t22?,23-,24?,25?,26?,27?,31?,32+,33?,34?;;/m1../s1
InChIKeyBDECFBSUCVRBSL-DKRYJPTDSA-N
MW575.02 g/mol
LogP9.67
Rot. Bonds3

About (12S,14R)-6-[tert-butyl(methyl)amino]-15-[1-[tert-butyl(methyl)amino]ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane

(12S,14R)-6-[tert-butyl(methyl)amino]-15-[1-[tert-butyl(methyl)amino]ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane (PubChem CID 145053621) has the molecular formula C38H74N2O and a molecular weight of 575.02 g/mol. Its IUPAC name is (12S,14R)-6-[tert-butyl(methyl)amino]-15-[1-[tert-butyl(methyl)amino]ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane.

Molecular Properties

Compound Name(12S,14R)-6-[tert-butyl(methyl)amino]-15-[1-[tert-butyl(methyl)amino]ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane
PubChem CID145053621
Molecular FormulaC38H74N2O
Molecular Weight575.02 g/mol
Exact Mass574.58
IUPAC Name(12S,14R)-6-[tert-butyl(methyl)amino]-15-[1-[tert-butyl(methyl)amino]ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane
SMILESCC.CC.CC(C1[C@H](O)C[C@@]2(C)C3CCC4C(C)(C)C(N(C)C(C)(C)C)CCC45CC35CCC12C)N(C)C(C)(C)C
InChIInChI=1S/C34H62N2O.2C2H6/c1-22(35(12)28(2,3)4)27-23(37)20-32(11)25-15-14-24-30(8,9)26(36(13)29(5,6)7)16-17-33(24)21-34(25,33)19-18-31(27,32)10;2*1-2/h22-27,37H,14-21H2,1-13H3;2*1-2H3/t22?,23-,24?,25?,26?,27?,31?,32+,33?,34?;;/m1../s1
InChIKeyBDECFBSUCVRBSL-DKRYJPTDSA-N
XLogP9.67
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.02
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (12S,14R)-6-[tert-butyl(methyl)amino]-15-[1-[tert-butyl(methyl)amino]ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane with MolForge

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Related Compounds

(1S,3R,12S,16R)-15-[1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
CID 129316904
(1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol
CID 162868870
(1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-6-(methylamino)-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
CID 124512245
(1S,3R,6S,8R,11S,12S,14S,15R,16R)-15-[(1S)-1-[(2R,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol
CID 102007573
(12S,14R)-15-[1-(dimethylamino)ethyl]-14-methoxy-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;ethane
CID 145053421
(3S,6S)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6,14-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3,6-triol
CID 15699905
(1S,3S,6R,11R,15R,16S)-12,16-dimethyl-6-(methylamino)-15-[1-(methylamino)ethyl]-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
CID 23912032
(1R,3S,6R,8S,11R,12S,15S,16R)-N,N,7,7,12,16-hexamethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine
CID 162914529
(1S,3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-(ethylamino)-15-[(1S)-1-(ethylamino)ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
CID 163004192
[(1S,3R,6S,8R,11S,12S,14R,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-aminoacetate
CID 121264044
(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-6,10,15,18,19-pentamethyl-7-[(1S)-1-(methylamino)ethyl]-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-8-ol
CID 101280232
4-[[15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl]-methylamino]benzaldehyde
CID 163003601

Frequently Asked Questions

What is the IUPAC name of (12S,14R)-6-[tert-butyl(methyl)amino]-15-[1-[tert-butyl(methyl)amino]ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane?
The IUPAC name of (12S,14R)-6-[tert-butyl(methyl)amino]-15-[1-[tert-butyl(methyl)amino]ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane (CID 145053621) is (12S,14R)-6-[tert-butyl(methyl)amino]-15-[1-[tert-butyl(methyl)amino]ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane.
What is the SMILES notation for (12S,14R)-6-[tert-butyl(methyl)amino]-15-[1-[tert-butyl(methyl)amino]ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane?
The canonical SMILES for (12S,14R)-6-[tert-butyl(methyl)amino]-15-[1-[tert-butyl(methyl)amino]ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane is CC.CC.CC(C1[C@H](O)C[C@@]2(C)C3CCC4C(C)(C)C(N(C)C(C)(C)C)CCC45CC35CCC12C)N(C)C(C)(C)C.
What is the InChIKey of (12S,14R)-6-[tert-butyl(methyl)amino]-15-[1-[tert-butyl(methyl)amino]ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane?
The InChIKey is BDECFBSUCVRBSL-DKRYJPTDSA-N. The full InChI is InChI=1S/C34H62N2O.2C2H6/c1-22(35(12)28(2,3)4)27-23(37)20-32(11)25-15-14-24-30(8,9)26(36(13)29(5,6)7)16-17-33(24)21-34(25,33)19-18-31(27,32)10;2*1-2/h22-27,37H,14-21H2,1-13H3;2*1-2H3/t22?,23-,24?,25?,26?,27?,31?,32+,33?,34?;;/m1../s1.
What are the key properties of (12S,14R)-6-[tert-butyl(methyl)amino]-15-[1-[tert-butyl(methyl)amino]ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane?
(12S,14R)-6-[tert-butyl(methyl)amino]-15-[1-[tert-butyl(methyl)amino]ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane has a molecular weight of 575.02 g/mol, XLogP of 9.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,14R)-6-[tert-butyl(methyl)amino]-15-[1-[tert-butyl(methyl)amino]ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane is sourced from PubChem (CID 145053621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).