trimethyl-[[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-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-6-yl]methyl]azanium bromide

C31H58BrNO3 — CID 70635355

IUPACtrimethyl-[[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-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-6-yl]methyl]azanium bromide
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@](O)(C[N+](C)(C)C)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.[Br-]
InChIInChI=1S/C31H58NO3.BrH/c1-21(2)10-9-11-22(3)25-12-13-26-24-19-30(34,20-32(6,7)8)31(35)18-23(33)14-17-29(31,5)27(24)15-16-28(25,26)4;/h21-27,33-35H,9-20H2,1-8H3;1H/q+1;/p-1/t22-,23+,24+,25-,26+,27+,28-,29-,30+,31-;/m1./s1
InChIKeyYNUNPKILHSEALZ-KQNNKXSQSA-M
MW572.71 g/mol
LogP2.63
Rot. Bonds7

About trimethyl-[[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-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-6-yl]methyl]azanium bromide

trimethyl-[[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-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-6-yl]methyl]azanium bromide (PubChem CID 70635355) has the molecular formula C31H58BrNO3 and a molecular weight of 572.71 g/mol. Its IUPAC name is trimethyl-[[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-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-6-yl]methyl]azanium bromide.

Molecular Properties

Compound Nametrimethyl-[[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-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-6-yl]methyl]azanium bromide
PubChem CID70635355
Molecular FormulaC31H58BrNO3
Molecular Weight572.71 g/mol
Exact Mass571.36
IUPAC Nametrimethyl-[[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-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-6-yl]methyl]azanium bromide
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@](O)(C[N+](C)(C)C)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.[Br-]
InChIInChI=1S/C31H58NO3.BrH/c1-21(2)10-9-11-22(3)25-12-13-26-24-19-30(34,20-32(6,7)8)31(35)18-23(33)14-17-29(31,5)27(24)15-16-28(25,26)4;/h21-27,33-35H,9-20H2,1-8H3;1H/q+1;/p-1/t22-,23+,24+,25-,26+,27+,28-,29-,30+,31-;/m1./s1
InChIKeyYNUNPKILHSEALZ-KQNNKXSQSA-M
XLogP2.63
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze trimethyl-[[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-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-6-yl]methyl]azanium bromide with MolForge

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Related Compounds

(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-[(dimethylamino)methyl]-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]phenanthrene-3,5,6-triol
CID 70636104
(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 129270470
(3S,5R,6S,8S,9S,10R,13R,14S,17R)-6-(3-amino-1,5-dihydroxypentan-3-yl)-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]phenanthrene-3,5,6-triol
CID 70635816
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-fluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 15053841
(3S,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 54516033
(3S,5R,6S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 11888185
(5R,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 51055751
(3S,5R,6R,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 2752860
(3S,5R,6S,8S,9S,10R,13R,14S,17R)-6-(6-amino-1,11-dihydroxyundecan-6-yl)-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]phenanthrene-3,5,6-triol
CID 70635491
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-(77Br)bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 162480762
(1R,2R,5S,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 11887712
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 13247303

Frequently Asked Questions

What is the IUPAC name of trimethyl-[[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-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-6-yl]methyl]azanium bromide?
The IUPAC name of trimethyl-[[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-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-6-yl]methyl]azanium bromide (CID 70635355) is trimethyl-[[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-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-6-yl]methyl]azanium bromide.
What is the SMILES notation for trimethyl-[[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-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-6-yl]methyl]azanium bromide?
The canonical SMILES for trimethyl-[[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-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-6-yl]methyl]azanium bromide is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@](O)(C[N+](C)(C)C)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.[Br-].
What is the InChIKey of trimethyl-[[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-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-6-yl]methyl]azanium bromide?
The InChIKey is YNUNPKILHSEALZ-KQNNKXSQSA-M. The full InChI is InChI=1S/C31H58NO3.BrH/c1-21(2)10-9-11-22(3)25-12-13-26-24-19-30(34,20-32(6,7)8)31(35)18-23(33)14-17-29(31,5)27(24)15-16-28(25,26)4;/h21-27,33-35H,9-20H2,1-8H3;1H/q+1;/p-1/t22-,23+,24+,25-,26+,27+,28-,29-,30+,31-;/m1./s1.
What are the key properties of trimethyl-[[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-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-6-yl]methyl]azanium bromide?
trimethyl-[[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-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-6-yl]methyl]azanium bromide has a molecular weight of 572.71 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-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-6-yl]methyl]azanium bromide is sourced from PubChem (CID 70635355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).